(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid

C11H17NO3 — CID 130409934

IUPAC(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(C2CCN[C@@H]2C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c13-8-3-1-7(2-4-8)9-5-6-12-10(9)11(14)15/h7,9-10,12H,1-6H2,(H,14,15)/t9?,10-/m0/s1
InChIKeyJWKHKACFQMXOCK-AXDSSHIGSA-N
MW211.26 g/mol
LogP0.81
Rot. Bonds2

About (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid

(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid (PubChem CID 130409934) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid
PubChem CID130409934
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(C2CCN[C@@H]2C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c13-8-3-1-7(2-4-8)9-5-6-12-10(9)11(14)15/h7,9-10,12H,1-6H2,(H,14,15)/t9?,10-/m0/s1
InChIKeyJWKHKACFQMXOCK-AXDSSHIGSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cycloheptylpyrrolidine-2-carboxylic acid
CID 79337893
(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid
CID 124707465
(1S,2R,6S)-3-azabicyclo[4.1.0]heptane-2-carboxylic acid;hydrochloride
CID 154814140
(2R,3R)-piperazine-2,3-dicarboxylic acid
CID 29413693
(2S,3S)-3-cyclohexylpyrrolidine-2-carboxamide
CID 141395914
(2R,3R)-3-chloropyrrolidine-2-carboxylic acid
CID 55301751
(2S)-3-aminopyrrolidine-2-carboxylic acid
CID 45092524
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
CID 45082692
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid
CID 161011942
(2R,3R)-3-ethylpyrrolidine-2-carboxylic acid
CID 10154109

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid (CID 130409934) is (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid is O=C1CCC(C2CCN[C@@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JWKHKACFQMXOCK-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H17NO3/c13-8-3-1-7(2-4-8)9-5-6-12-10(9)11(14)15/h7,9-10,12H,1-6H2,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid?
(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130409934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).