ethyl 1-(2-{[(tert-butoxy)carbonyl]amino}ethyl)piperidine-4-carboxylate

• ChemBase ID: 51351
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(OC(C)(C)C)NCCN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-5-20-13(18)12-6-9-17(10-7-12)11-8-16-14(19)21-15(2,3)4/h12H,5-11H2,1-4H3,(H,16,19)
• InChIKey: AIHSGAZQMZQXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-{[(tert-butoxy)carbonyl]amino}ethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[(tert-butoxycarbonyl)amino]ethyl}piperidine-4-carboxylate
• Synonyms: Ethyl 1-{2-[(tert-butoxycarbonyl)amino]ethyl}-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD16140352
• PubChem SID: 162056114
• PubChem CID: 50853259

CALCULATED PROPERTIES

• Acid pKa: 15.018294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3402909
• LogD (pH = 7.4): 1.2058734
• Log P: 1.4610957
• Molar Refractivity: 80.7105 cm^3
• Polarizability: 31.8508 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%