tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate

• ChemBase ID: 294022
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: CC1(C=O)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=CC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-5-12(4,9-14)6-8-13/h9H,5-8H2,1-4H3
• InChIKey: LMKGOFDRKIAUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate
• Synonyms: 1-Boc-4-Formyl-4-methylpiperidine

Database IDs

• CAS Number: 189442-92-0
• MDL Number: MFCD08062517
• PubChem SID: 180679553
• PubChem CID: 22248051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5608233
• LogD (pH = 7.4): 1.5608233
• Log P: 1.5608233
• Molar Refractivity: 61.646 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%