tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate

• ChemBase ID: 143882
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: CC(C)(C)OC(=O)N1CCCC(C1)CNC
• Canonical SMILES: CNCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4/h10,13H,5-9H2,1-4H3
• InChIKey: FWYMKDGOQBTQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(methylamino)methyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-[(methylamino)methyl]-1-piperidinecarboxylate; tert-butyl 3-[(methylamino)methyl]-1-piperidinecarboxylate; 1-Boc-3-((Methylamino)methyl)piperidine

Database IDs

• CAS Number: 1017356-25-0
• MDL Number: MFCD08061952
• PubChem SID: 162238099
• PubChem CID: 24256606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9963664
• LogD (pH = 7.4): -1.5678915
• Log P: 1.2362303
• Molar Refractivity: 64.5641 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C12H24N2O2

DETAILS

Sigma Aldrich - CBR00046

Other Notes
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