1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H16BrFN2O3 — CID 107629009

IUPAC1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H16BrFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyWBYSLDYLTKLYAU-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.31
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 107629009) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID107629009
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H16BrFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyWBYSLDYLTKLYAU-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-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-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107530107
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148
(5R)-N-(2-bromo-5-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 124577031
4-ethyl-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63125610
N-(2-bromo-5-fluorophenyl)morpholine-4-carboxamide
CID 103755867
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149203
N-(5-fluoro-2-methylphenyl)-3,3-dimethylpyrrolidine-1-carboxamide
CID 69203446

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 107629009) is 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is WBYSLDYLTKLYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 359.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).