1-tert-butyl 3-methyl piperidine-1,3-dicarboxylate

• ChemBase ID: 70224
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(CC(CCC1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h9H,5-8H2,1-4H3
• InChIKey: LYYJQMCPEHXOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl piperidine-1,3-dicarboxylate
• Synonyms: Methyl N-Boc-piperidine-3-carboxylate

Database IDs

• CAS Number: 148763-41-1
• MDL Number: MFCD06795926
• PubChem SID: 162035947
• PubChem CID: 23590652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4652268
• LogD (pH = 7.4): 1.4652268
• Log P: 1.4652268
• Molar Refractivity: 62.6855 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%