(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11BrClNO3 — CID 124677279

IUPAC(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C12H11BrClNO3/c13-10-2-1-8(14)5-9(10)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m1/s1
InChIKeyZEWAXTWBFYNUOM-SSDOTTSWSA-N
MW332.58 g/mol
LogP2.65
Rot. Bonds2

About (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid

(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 124677279) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID124677279
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C12H11BrClNO3/c13-10-2-1-8(14)5-9(10)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m1/s1
InChIKeyZEWAXTWBFYNUOM-SSDOTTSWSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(2-bromo-5-chlorobenzoyl)-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 78864334
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
(3R)-1-(6-chloro-2-cyclopropylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 129397510
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid (CID 124677279) is (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)c2cc(Cl)ccc2Br)C1.
What is the InChIKey of (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZEWAXTWBFYNUOM-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c13-10-2-1-8(14)5-9(10)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m1/s1.
What are the key properties of (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.58 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124677279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).