1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid

C13H15BrN2O4S — CID 119353631

IUPAC1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)C1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O4S/c1-15(12(18)9-2-3-10(14)21-9)7-11(17)16-5-4-8(6-16)13(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyJKAIMJNCERMLGG-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.52
Rot. Bonds4

About 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353631) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119353631
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)C1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O4S/c1-15(12(18)9-2-3-10(14)21-9)7-11(17)16-5-4-8(6-16)13(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyJKAIMJNCERMLGG-UHFFFAOYSA-N
XLogP1.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-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-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235962
5-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122118795
1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236165
1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525575
1-[2-[methyl-(2-propyl-1,3-thiazole-5-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235721
5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55917672
(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 97259694
(3R)-1-[2-[methyl(1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129466439
5-bromo-N-[2-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 96508441
(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689976
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid (CID 119353631) is 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)C1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JKAIMJNCERMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-15(12(18)9-2-3-10(14)21-9)7-11(17)16-5-4-8(6-16)13(19)20/h2-3,8H,4-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 375.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).