1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C13H14BrFN2O3 — CID 104780124

IUPAC1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(F)c(Br)c2)CC1C(=O)O
InChIInChI=1S/C13H14BrFN2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyQOQOFYLRUWCXTN-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.77
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 104780124) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID104780124
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(F)c(Br)c2)CC1C(=O)O
InChIInChI=1S/C13H14BrFN2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyQOQOFYLRUWCXTN-UHFFFAOYSA-N
XLogP2.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromo-4-fluorophenyl)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

1-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721839
1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720417
1-[(3-bromo-4-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071863
3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 104780153
4-[(4-bromo-3-fluorophenyl)carbamoyl]morpholine-2-carboxylic acid
CID 65437199
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
N-(4-bromo-3-fluorophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
CID 171854826
1-[(4-methoxy-2-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721672
4-amino-N-(4-fluorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 68909816
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 104780124) is 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)Nc2ccc(F)c(Br)c2)CC1C(=O)O.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QOQOFYLRUWCXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-7-5-17(6-9(7)12(18)19)13(20)16-8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104780124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).