1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H11BrClNO3 — CID 168691429

IUPAC1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H11BrClNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)
InChIKeyAMYLGTKANPORHN-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.54
Rot. Bonds3

About 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691429) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691429
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H11BrClNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)
InChIKeyAMYLGTKANPORHN-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147001
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95132360
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691429) is 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AMYLGTKANPORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c13-9-3-7(1-2-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18).
What are the key properties of 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 332.58 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).