tert-butyl 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-oxo-1,3-diazinane-1-carboxylate

• ChemBase ID: 112945
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: N1(C(=O)N(C2CCN(C(=O)OCc3ccccc3)CC2)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCN(C1=O)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)25-13-7-12-24(19(25)26)18-10-14-23(15-11-18)20(27)29-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3
• InChIKey: NYQCUUBBNRNJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-oxo-1,3-diazinane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-oxo-1,3-diazinane-1-carboxylate
• Synonyms: tert-butyl 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-oxo-1,3-diazinane-1-carboxylate

Database IDs

• MDL Number: MFCD19381745
• PubChem SID: 162097737
• PubChem CID: 66545142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.454953
• LogD (pH = 7.4): 2.454953
• Log P: 2.454953
• Molar Refractivity: 111.6827 cm^3
• Polarizability: 43.387985 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C

Product Information

• Purity: >95%