1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 101528
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: N1(C(C(=O)N)CCC1)Cc1occc1
• Canonical SMILES: NC(=O)C1CCCN1Cc1ccco1
• InChI: InChI=1S/C10H14N2O2/c11-10(13)9-4-1-5-12(9)7-8-3-2-6-14-8/h2-3,6,9H,1,4-5,7H2,(H2,11,13)
• InChIKey: GNUVXNGBDAJBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(2-furylmethyl)pyrrolidine-2-carboxamide

Database IDs

• CAS Number: 1007847-80-4
• MDL Number: MFCD11055269
• PubChem SID: 162087586
• PubChem CID: 43811056

CALCULATED PROPERTIES

• Acid pKa: 15.424443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5211104
• LogD (pH = 7.4): 0.016016928
• Log P: 0.26368368
• Molar Refractivity: 52.1847 cm^3
• Polarizability: 20.260626 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%