tert-butyl 4-{[(benzyloxy)carbonyl]amino}-3-fluoropiperidine-1-carboxylate

• ChemBase ID: 802890
• Molecular Formular: C18H25FN2O4
• Molecular Mass: 352.4005032
• Monoisotopic Mass: 352.17983551
• SMILES: C1(CCN(CC1F)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1F)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-10-9-15(14(19)11-21)20-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,22)
• InChIKey: DUOWOUTVIPTSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(benzyloxy)carbonyl]amino}-3-fluoropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(benzyloxy)carbonyl]amino}-3-fluoropiperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(BENZYLOXYCARBONYLAMINO)-3-FLUOROPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 934536-11-5

CALCULATED PROPERTIES

• Acid pKa: 13.327073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6649003
• LogD (pH = 7.4): 2.6648998
• Log P: 2.6649003
• Molar Refractivity: 90.1553 cm^3
• Polarizability: 35.25972 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%