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

• ChemBase ID: 61820
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(CCC(CC1)(C(=O)OC)N)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(N)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-7-5-12(13,6-8-14)9(15)17-4/h5-8,13H2,1-4H3
• InChIKey: MMPCQLBEECGPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 4-aminopiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 4-aminopiperidine-1,4-dicarboxylate
• Synonyms: Methyl 4-amino-1-Boc-piperidine-4-carboxylate

Database IDs

• CAS Number: 321997-89-1
• MDL Number: MFCD06200674
• PubChem SID: 162027559
• PubChem CID: 20871940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.571241
• LogD (pH = 7.4): -0.07390464
• Log P: 0.1535169
• Molar Refractivity: 65.9638 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%