1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid

C16H22N2O3 — CID 83058477

IUPAC1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Cc1ccccc1CN
InChIInChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-5-9-18(16)14(19)10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21)
InChIKeyRVMPQHQRIYQIFV-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.54
Rot. Bonds5

About 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83058477) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83058477
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Cc1ccccc1CN
InChIInChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-5-9-18(16)14(19)10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21)
InChIKeyRVMPQHQRIYQIFV-UHFFFAOYSA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-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-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83058477) is 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)Cc1ccccc1CN.
What is the InChIKey of 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is RVMPQHQRIYQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-16(15(20)21)8-5-9-18(16)14(19)10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21).
What are the key properties of 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83058477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).