3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid

C13H15BrN2O3 — CID 107323700

IUPAC3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-1-9(2-4-10)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8,15H2,(H,18,19)
InChIKeyCDPPIGQGEJFDKV-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.01
Rot. Bonds3

About 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 107323700) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID107323700
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-1-9(2-4-10)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8,15H2,(H,18,19)
InChIKeyCDPPIGQGEJFDKV-UHFFFAOYSA-N
XLogP1.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[2-(4-bromophenyl)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-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
3-amino-1-[2-(2-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323165
2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 121409675
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-(4-bromo-3,3-dimethylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112747391
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 107324716
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
2-(4-aminophenyl)-1-(2-azaspiro[4.5]decan-2-yl)ethanone
CID 119805305

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 107323700) is 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CDPPIGQGEJFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-3-1-9(2-4-10)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8,15H2,(H,18,19).
What are the key properties of 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).