1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H14BrClN2O3 — CID 81280174

IUPAC1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C13H14BrClN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyDRJTULGRIMFEGX-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.43
Rot. Bonds2

About 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 81280174) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID81280174
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C13H14BrClN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyDRJTULGRIMFEGX-UHFFFAOYSA-N
XLogP3.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-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

1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088004
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 81280174) is 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cc(Cl)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DRJTULGRIMFEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 361.62 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81280174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).