1-(4-aminobutyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 246303
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCCN
• Canonical SMILES: NCCCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c10-3-1-2-4-11-6-7(9(13)14)5-8(11)12/h7H,1-6,10H2,(H,13,14)
• InChIKey: KKNOZTAJDRQNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminobutyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-aminobutyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD23144273
• PubChem SID: 164302213
• PubChem CID: 71695458

CALCULATED PROPERTIES

• Acid pKa: 4.1922417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4766505
• LogD (pH = 7.4): -3.4608815
• Log P: -3.4604461
• Molar Refractivity: 50.7003 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.676

Product Information

• Purity: 95%