ChemFOnt: Showing chemical card for 1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid (CFc000223431)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:04 UTC

Chemfont ID

CFc000223431

Molecule Identification

Common Name

1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

Definition

1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate	Generator

Chemical Formula

C₉H₁₇NO₃

Average Molecular Weight

187.239

Monoisotopic Molecular Weight

187.120843411

IUPAC Name

1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

Traditional Name

1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(C(O)=O)C(C)(C)N1O

InChI Identifier

InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)

InChI Key

CLKPVQZFNYXFCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidine carboxylic acids and derivatives

Direct Parent

Pyrrolidine carboxylic acids

Alternative Parents

Substituents

Pyrrolidine carboxylic acid
Azacycle
N-organohydroxylamine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	128 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.6	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.2 m³·mol⁻¹	ChemAxon
Polarizability	19.77 Å³	ChemAxon
Number of Rings	1	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

HMDB0243895

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid (CFc000223431)

MOL for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

3D MOL for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

3D SDF for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

3D-SDF for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

PDB for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

3D PDB for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

SMILES for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

INCHI for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

Structure for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)

3D Structure for CFc000223431 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid)