tert-butyl 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 291995
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: O=C(C1N(Cc2ccco2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1Cc1ccco1)OC(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)12-7-4-8-15(12)10-11-6-5-9-17-11/h5-6,9,12H,4,7-8,10H2,1-3H3
• InChIKey: BZAHVCDWMCRJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: tert-Butyl 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 180677526
• PubChem CID: 70700303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1246108
• LogD (pH = 7.4): 2.2044451
• Log P: 2.27048
• Molar Refractivity: 68.9372 cm^3
• Polarizability: 27.173323 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%