(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

C12H11Cl2NO3 — CID 822734

IUPAC(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m0/s1
InChIKeyZHVCKMSAEWCLOO-JTQLQIEISA-N
MW288.13 g/mol
LogP2.68
Rot. Bonds2

About (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 822734) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID822734
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m0/s1
InChIKeyZHVCKMSAEWCLOO-JTQLQIEISA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 126769558
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399
(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51066683

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid (CID 822734) is (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZHVCKMSAEWCLOO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 288.13 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 822734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).