1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H19BrN2O3 — CID 63720946

IUPAC1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N(C)Cc2ccc(Br)cc2)CC1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-10-7-18(9-13(10)14(19)20)15(21)17(2)8-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)
InChIKeyKZHYISWNDGFOAG-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.65
Rot. Bonds3

About 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720946) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720946
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N(C)Cc2ccc(Br)cc2)CC1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-10-7-18(9-13(10)14(19)20)15(21)17(2)8-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)
InChIKeyKZHYISWNDGFOAG-UHFFFAOYSA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromophenyl)methyl-methylcarbamoyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720946) is 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)N(C)Cc2ccc(Br)cc2)CC1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KZHYISWNDGFOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-7-18(9-13(10)14(19)20)15(21)17(2)8-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).