1-tert-butyl 4-methyl 4-methylpiperidine-1,4-dicarboxylate

• ChemBase ID: 58583
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1CN(CCC1(C)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-13(4,7-9-14)10(15)17-5/h6-9H2,1-5H3
• InChIKey: SNBGURLVYHVYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 4-methylpiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 4-methylpiperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-methyl 4-methylpiperidine-1,4-dicarboxylate

Database IDs

• CAS Number: 724790-59-4
• MDL Number: MFCD08062512
• PubChem SID: 162063346
• PubChem CID: 46318388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8653336
• LogD (pH = 7.4): 1.8653336
• Log P: 1.8653336
• Molar Refractivity: 67.3405 cm^3
• Polarizability: 26.655312 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+%