tert-butyl 4-amino-4-methylpiperidine-1-carboxylate

• ChemBase ID: 63103
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1(CCN(C(=O)OC(C)(C)C)CC1)(C)N
• Canonical SMILES: O=C(N1CCC(CC1)(C)N)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h5-8,12H2,1-4H3
• InChIKey: DMBKWEHXTOCLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-methylpiperidine-1-carboxylate
• Synonyms: 4-Amino-4-methyl-1-piperidinecarboxylic acid tert-butyl ester; TERT-BUTYL 4-AMINO-4-METHYLPIPERIDINE-1-CARBOXYLATE; 1-Boc-4-Amino-4-methylpiperidine

Database IDs

• CAS Number: 343788-69-2
• MDL Number: MFCD03265497
• PubChem SID: 162028842
• PubChem CID: 11310432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4422107
• LogD (pH = 7.4): -2.031007
• Log P: 0.58206904
• Molar Refractivity: 59.7085 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%