ChemFOnt: Showing chemical card for [2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid (CFc000142554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:25 UTC

Chemfont ID

CFc000142554

Molecule Identification

Common Name

[2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid

Definition

[2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Based on a literature review very few articles have been published on [2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-oxo-3-(3-Phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonate	Generator
[2-oxo-3-(3-Phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulphonate	Generator
[2-oxo-3-(3-Phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₅NO₇S

Average Molecular Weight

341.33

Monoisotopic Molecular Weight

341.056923001

IUPAC Name

[2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid

Traditional Name

[2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1CN(C(=O)CCC2=CC=CC=C2)C(=O)C2OC12

InChI Identifier

InChI=1S/C14H15NO7S/c16-11(7-6-9-4-2-1-3-5-9)15-8-10(22-23(18,19)20)12-13(21-12)14(15)17/h1-5,10,12-13H,6-8H2,(H,18,19,20)

InChI Key

DKTDGBCMLHNKFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Para-oxazepine
Delta-lactam
Epoxypiperidine
Piperidinone
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid imide
Dicarboximide
Organic sulfuric acid or derivatives
Lactam
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.08 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	0.64	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.14 m³·mol⁻¹	ChemAxon
Polarizability	32.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162146

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid (CFc000142554)

MOL for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

3D MOL for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

3D SDF for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

3D-SDF for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

PDB for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

3D PDB for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

SMILES for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

INCHI for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

Structure for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)

3D Structure for CFc000142554 ([2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl]oxidanesulfonic acid)