1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C16H21BrN2O2 — CID 46705217

IUPAC1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)C1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2O2/c1-11(2)8-18-16(21)13-7-15(20)19(10-13)9-12-4-3-5-14(17)6-12/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
InChIKeyPUYZENUOEUOHLT-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46705217) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46705217
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)C1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2O2/c1-11(2)8-18-16(21)13-7-15(20)19(10-13)9-12-4-3-5-14(17)6-12/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
InChIKeyPUYZENUOEUOHLT-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 46705217) is 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CNC(=O)C1CC(=O)N(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PUYZENUOEUOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11(2)8-18-16(21)13-7-15(20)19(10-13)9-12-4-3-5-14(17)6-12/h3-6,11,13H,7-10H2,1-2H3,(H,18,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46705217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).