ChemFOnt: Showing chemical card for 4-(sulfooxy)pyrrolidine-2-carboxylic acid (CFc000141610)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:06 UTC

Chemfont ID

CFc000141610

Molecule Identification

Common Name

4-(sulfooxy)pyrrolidine-2-carboxylic acid

Definition

SCHEMBL12226828 belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on SCHEMBL12226828.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₉NO₆S

Average Molecular Weight

211.19

Monoisotopic Molecular Weight

211.015058188

IUPAC Name

4-(sulfooxy)pyrrolidine-2-carboxylic acid

Traditional Name

4-(sulfooxy)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC(CN1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C5H9NO6S/c7-5(8)4-1-3(2-6-4)12-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)

InChI Key

YCNRMMKKUGDAMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Pyrrolidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organoheterocyclic compound
Organonitrogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.5 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	39.37 m³·mol⁻¹	ChemAxon
Polarizability	17.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161202

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

13419872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(sulfooxy)pyrrolidine-2-carboxylic acid (CFc000141610)

MOL for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

3D MOL for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

3D SDF for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

3D-SDF for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

PDB for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

3D PDB for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

SMILES for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

INCHI for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

Structure for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)

3D Structure for CFc000141610 (4-(sulfooxy)pyrrolidine-2-carboxylic acid)