tert-butyl 3-[2-(tert-butoxy)-2-oxoethyl]piperidine-1-carboxylate

• ChemBase ID: 63683
• Molecular Formular: C16H29NO4
• Molecular Mass: 299.40576
• Monoisotopic Mass: 299.20965841
• SMILES: C(=O)(CC1CCCN(C(=O)OC(C)(C)C)C1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29NO4/c1-15(2,3)20-13(18)10-12-8-7-9-17(11-12)14(19)21-16(4,5)6/h12H,7-11H2,1-6H3
• InChIKey: ZFBQQZRVIMAETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[2-(tert-butoxy)-2-oxoethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[2-(tert-butoxy)-2-oxoethyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-tert-butoxy-2-oxoethyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 1159982-66-7
• MDL Number: MFCD12026403
• PubChem SID: 162029422
• PubChem CID: 49759506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6298342
• LogD (pH = 7.4): 2.6298342
• Log P: 2.6298342
• Molar Refractivity: 81.1432 cm^3
• Polarizability: 32.15649 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%