tert-butyl 4-{[5-(benzyloxy)-5-oxopentyl][(benzyloxy)carbonyl]amino}piperidine-1-carboxylate

• ChemBase ID: 176105
• Molecular Formular: C30H40N2O6
• Molecular Mass: 524.6484
• Monoisotopic Mass: 524.28863701
• SMILES: C1CN(CCC1N(CCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OCc1ccccc1)CCCCN(C(=O)OCc1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40N2O6/c1-30(2,3)38-28(34)31-20-17-26(18-21-31)32(29(35)37-23-25-14-8-5-9-15-25)19-11-10-16-27(33)36-22-24-12-6-4-7-13-24/h4-9,12-15,26H,10-11,16-23H2,1-3H3
• InChIKey: IBLNCUTWZYQMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[5-(benzyloxy)-5-oxopentyl][(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[5-(benzyloxy)-5-oxopentyl][(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• Synonyms: 4-[[5-Oxo-5-(phenylmethoxy)pentyl][(phenylmethoxy)carbonyl]amino]-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-[[5-Oxo-5-(phenylmethoxy)pentyl][(phenylmethoxy)carbonyl]amino]-1-piperidinecarboxylic Acid t-Butyl Ester

Database IDs

• CAS Number: 181629-57-2
• PubChem SID: 164232015
• PubChem CID: 29986212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0063725
• LogD (pH = 7.4): 5.0063725
• Log P: 5.0063725
• Molar Refractivity: 145.1687 cm^3
• Polarizability: 56.908123 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: Colourless Liquid