4-Oxopyrrolidinium-2-carboxylate

HCID 413589
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Basic information

CAS
2002-02-0
Standard SMILES
O=C1CNC(C(=O)O)C1
InChIKey
HFXAFXVXPMUQCQ-UHFFFAOYSA-N
Molecular formula
C5H7NO3
Average molar mass
129.11 g/mol

Overview

4-oxoproline is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.

Names & identifiers

Preferred name
4-Oxopyrrolidinium-2-carboxylate
IUPAC
4-oxopyrrolidine-2-carboxylic acid
English name
4-Oxo-proline
Molecular formula
C5H7NO3
Molecular weight
129.11

Names & synonyms

4-oxopyrrolidinium-2-carboxylateRefChem:10713694-oxopyrrolidin-1-ium-2-carboxylate4-oxopyrrolidine-2-carboxylic acid2002-02-04-oxo-Proline4-Oxoproline4-oxo-DL-prolineSCHEMBL190462SCHEMBL10869674CHEBI:370114-oxopyrrolidine-2-carboxylicacid
Show more names
4-ketoprolineProline, 4-oxo-(2S)-4-ketoproline4-OXO-PROLINE USP/EP/BP4-OXO-2-PYRROLIDINECARBOXYLIC ACID(2S)-4-oxopyrrolidine-2-carboxylic acid
AKOS015961484AB31269SB13914SB13916SB13918AC-13938DB-070435NS00015116

Database identifiers

CAS
2002-02-0
PubChem CID
413589
ChEBI
CHEBI:37011
Nikkaji
J2.361.839G

Properties

Computed structural properties

XLogP
-3.3
Topological polar surface area
66.4 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
9

Physicochemical properties

Boiling point
341.8 · 341.8±42.0 °C(Predicted)
Density
1.38 · 1.380±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
2.26 · 2.26±0.20(Predicted)

Chemistry & industry

Suppliers11 total

上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
南京菲泓科技有限公司025-58855213 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]

Additional notes

DefinitionChEBI: 4-oxoproline is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.

Related reactions

4 records
New reaction record

Compound notes

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