(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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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).