ChemFOnt: Showing chemical card for 1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid (CFc000227096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:53 UTC

Chemfont ID

CFc000227096

Molecule Identification

Common Name

1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid

Definition

1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1-(Tert-butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylate	Generator

Chemical Formula

C₁₄H₂₄N₂O₄

Average Molecular Weight

284.356

Monoisotopic Molecular Weight

284.173607261

IUPAC Name

1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}azetidine-3-carboxylic acid

Traditional Name

1-[1-(tert-butoxycarbonyl)piperidin-4-yl]azetidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)N1CC(C1)C(O)=O

InChI Identifier

InChI=1S/C14H24N2O4/c1-14(2,3)20-13(19)15-6-4-11(5-7-15)16-8-10(9-16)12(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)

InChI Key

PJUNYYOGPCHSBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
4-aminopiperidine
Azetidinecarboxylic acid
Carbamic acid ester
Amino acid or derivatives
Amino acid
Azetidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	26.2 g/L	ALOGPS
logP	1.25	ALOGPS
logP	-2.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.01 m³·mol⁻¹	ChemAxon
Polarizability	31.17 Å³	ChemAxon
Number of Rings	2	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

HMDB0247560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23960605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45072429

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid (CFc000227096)

MOL for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

3D MOL for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

3D SDF for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

3D-SDF for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

PDB for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

3D PDB for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

SMILES for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

INCHI for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

Structure for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)

3D Structure for CFc000227096 (1-(1-(Tert-Butoxycarbonyl)piperidin-4-yl)azetidine-3-carboxylic acid)