1-(3-aminopropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 272020
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(C(C(=O)N)CCC1)CCCN
• Canonical SMILES: NCCCN1CCCC1C(=O)N
• InChI: InChI=1S/C8H17N3O/c9-4-2-6-11-5-1-3-7(11)8(10)12/h7H,1-6,9H2,(H2,10,12)
• InChIKey: QQZGDEIJFYLUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(3-aminopropyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(3-aminopropyl)pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD11173588
• PubChem SID: 164327930
• PubChem CID: 17867125

CALCULATED PROPERTIES

• Acid pKa: 16.497658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.3096743
• LogD (pH = 7.4): -4.2208066
• Log P: -1.2580601
• Molar Refractivity: 47.9964 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.542

Product Information

• Purity: 95%