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

• ChemBase ID: 34940
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4/h9H,5-8H2,1-4H3
• InChIKey: PTZNCCIULVXFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl piperidine-1,4-dicarboxylate
• Synonyms: 1-(tert-Butyl) 4-methyl tetrahydro-1,4(2H)-pyridinedicarboxylate; 1-tert-Butyl 4-methyl piperidine-1,4-dicarboxylate; 1-N-Boc-4-piperidinecarboxylic acid methyl ester; 1-(tert-Butyl) 4-methyl piperidine-1,4-dicarboxylate; Methyl piperidine-4-carboxylate, N-BOC protected; N-BOC-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 12443-68-1; 124443-68-1
• MDL Number: MFCD02183584
• PubChem SID: 160998247
• PubChem CID: 392870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3093193
• LogD (pH = 7.4): 1.3093193
• Log P: 1.3093193
• Molar Refractivity: 62.8395 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%