(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide

C15H19BrN2O2 — CID 96570083

IUPAC(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CCC(=O)N2CCC[C@H]2C(N)=O)ccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-10-9-11(4-6-12(10)16)5-7-14(19)18-8-2-3-13(18)15(17)20/h4,6,9,13H,2-3,5,7-8H2,1H3,(H2,17,20)/t13-/m0/s1
InChIKeyWQQBSZKZKCFJCK-ZDUSSCGKSA-N
MW339.23 g/mol
LogP2.17
Rot. Bonds4

About (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 96570083) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID96570083
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CCC(=O)N2CCC[C@H]2C(N)=O)ccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-10-9-11(4-6-12(10)16)5-7-14(19)18-8-2-3-13(18)15(17)20/h4,6,9,13H,2-3,5,7-8H2,1H3,(H2,17,20)/t13-/m0/s1
InChIKeyWQQBSZKZKCFJCK-ZDUSSCGKSA-N
XLogP2.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide 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

(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
3-(4-bromo-3-methylphenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 120571442
3-(4-bromo-3-methylphenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623061
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 96570083) is (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide is Cc1cc(CCC(=O)N2CCC[C@H]2C(N)=O)ccc1Br.
What is the InChIKey of (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WQQBSZKZKCFJCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-10-9-11(4-6-12(10)16)5-7-14(19)18-8-2-3-13(18)15(17)20/h4,6,9,13H,2-3,5,7-8H2,1H3,(H2,17,20)/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 339.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 96570083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).