1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H13BrN2O3 — CID 61191507

IUPAC1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-1-4-9(7-8)14-12(18)15-6-2-5-10(15)11(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,18)(H,16,17)
InChIKeySUTKLGVVBDABFO-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.53
Rot. Bonds2

About 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61191507) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61191507
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-1-4-9(7-8)14-12(18)15-6-2-5-10(15)11(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,18)(H,16,17)
InChIKeySUTKLGVVBDABFO-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
(2R)-1-[(3-sulfamoylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923074
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 61191507) is 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SUTKLGVVBDABFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-3-1-4-9(7-8)14-12(18)15-6-2-5-10(15)11(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,18)(H,16,17).
What are the key properties of 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).