1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid

C12H24N2O2 — CID 18446314

IUPAC1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(CCN)C1
InChIInChI=1S/C12H24N2O2/c1-2-3-4-5-10-8-11(12(15)16)14(9-10)7-6-13/h10-11H,2-9,13H2,1H3,(H,15,16)
InChIKeyKYJHNCAGOGKMPL-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.30
Rot. Bonds7

About 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid

1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid (PubChem CID 18446314) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid
PubChem CID18446314
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(CCN)C1
InChIInChI=1S/C12H24N2O2/c1-2-3-4-5-10-8-11(12(15)16)14(9-10)7-6-13/h10-11H,2-9,13H2,1H3,(H,15,16)
InChIKeyKYJHNCAGOGKMPL-UHFFFAOYSA-N
XLogP1.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-aminoethyl)-4-pentylpyrrolidine-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-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid (CID 18446314) is 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid is CCCCCC1CC(C(=O)O)N(CCN)C1.
What is the InChIKey of 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is KYJHNCAGOGKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-3-4-5-10-8-11(12(15)16)14(9-10)7-6-13/h10-11H,2-9,13H2,1H3,(H,15,16).
What are the key properties of 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid?
1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 228.34 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).