1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid

C13H14ClNO3 — CID 55162757

IUPAC1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-9(6-11(8)14)12(16)15-5-4-10(7-15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyMTUMRSVNSHTMEZ-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.20
Rot. Bonds2

About 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid

1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55162757) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID55162757
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-9(6-11(8)14)12(16)15-5-4-10(7-15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyMTUMRSVNSHTMEZ-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170504472
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
1-(3-benzamido-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119354954
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid (CID 55162757) is 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTUMRSVNSHTMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-2-3-9(6-11(8)14)12(16)15-5-4-10(7-15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid?
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55162757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).