N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 255660
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C(=O)(C1NCCC1)NCC=C
• Canonical SMILES: C=CCNC(=O)C1CCCN1
• InChI: InChI=1S/C8H14N2O/c1-2-5-10-8(11)7-4-3-6-9-7/h2,7,9H,1,3-6H2,(H,10,11)
• InChIKey: GZISHWNZSCLKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: N-allylpyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD09950694
• PubChem SID: 164311570
• PubChem CID: 24710865

CALCULATED PROPERTIES

• Acid pKa: 15.752079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.155291
• LogD (pH = 7.4): -2.298167
• Log P: 0.050841868
• Molar Refractivity: 43.9459 cm^3
• Polarizability: 17.228497 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 193°C
• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%