tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate

• ChemBase ID: 66950
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N1(CCC(CC1)CNC)C(=O)OC(C)(C)C
• Canonical SMILES: CNCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-7-5-10(6-8-14)9-13-4/h10,13H,5-9H2,1-4H3
• InChIKey: FXEYGOYVUJFORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-((methylamino)methyl)piperidine-1-carboxylate; tert-butyl 4-[(methylamino)methyl]-1-piperidinecarboxylate; 4-[(Methylamino)methyl]piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 138022-02-3
• MDL Number: MFCD06656629
• PubChem SID: 162032686
• PubChem CID: 21934652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.037093
• LogD (pH = 7.4): -1.5855569
• Log P: 1.1946735
• Molar Refractivity: 64.6629 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%