1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20BrNO3 — CID 119256562

IUPAC1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10H2,1-3H3,(H,20,21)
InChIKeyFYWMCPZTQBERBU-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256562) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256562
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10H2,1-3H3,(H,20,21)
InChIKeyFYWMCPZTQBERBU-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-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

Related Compounds

1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 80555695
(3R)-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124685750
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
1-(2-methoxy-2-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257583
3-fluoro-1-[2-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119259477
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256202
3-ethyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63146380
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
2-(4-bromophenyl)-2-methyl-1-[(8R)-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]propan-1-one
CID 124822235
(3R)-1-(5-bromo-1H-indole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695601

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256562) is 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FYWMCPZTQBERBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).