ChemFOnt: Showing chemical card for 1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester (CFc000237126)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:13 UTC

Chemfont ID

CFc000237126

Molecule Identification

Common Name

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

Definition

methyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate 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 methyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid	Generator
1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate methyl ester	Generator
CM-H CPD	MeSH
1-Hydroxy-3-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine	MeSH

Chemical Formula

C₁₀H₁₉NO₃

Average Molecular Weight

201.266

Monoisotopic Molecular Weight

201.136493476

IUPAC Name

methyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

Traditional Name

methyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1CC(C)(C)N(O)C1(C)C

InChI Identifier

InChI=1S/C10H19NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h7,13H,6H2,1-5H3

InChI Key

VPKKKPWJDYOHLC-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
Methyl ester
Carboxylic acid ester
Azacycle
N-organohydroxylamine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen 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	63 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.75	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	14.74	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.97 m³·mol⁻¹	ChemAxon
Polarizability	21.93 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

HMDB0257602

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9184157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11008971

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 methyl ester (CFc000237126)

MOL for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

3D MOL for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

3D SDF for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

3D-SDF for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

PDB for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

3D PDB for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

SMILES for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

INCHI for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

Structure for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)

3D Structure for CFc000237126 (1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid methyl ester)