1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C13H14Br2N2O3 — CID 63720417

IUPAC1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2cc(Br)ccc2Br)CC1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-11-4-8(14)2-3-10(11)15/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyYIBGAWXKPJCJTG-UHFFFAOYSA-N
MW406.07 g/mol
LogP3.40
Rot. Bonds2

About 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720417) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720417
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Name1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2cc(Br)ccc2Br)CC1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-11-4-8(14)2-3-10(11)15/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyYIBGAWXKPJCJTG-UHFFFAOYSA-N
XLogP3.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-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

4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 104780124
4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
1-[(4-methoxy-2-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721672
4-methyl-1-[(2-methyl-3-pyridinyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79043144
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
4-methyl-1-[(2-propylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721642
N-(5-bromo-2-pyrrolidin-1-ylphenyl)-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 167768068
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720417) is 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)Nc2cc(Br)ccc2Br)CC1C(=O)O.
What is the InChIKey of 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YIBGAWXKPJCJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-11-4-8(14)2-3-10(11)15/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 406.07 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).