methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate hydrochloride

• ChemBase ID: 54391
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: N1(C[C@@H](NC(=O)OC)[C@H](CC1)C)Cc1ccccc1.Cl
• Canonical SMILES: COC(=O)N[C@@H]1CN(CC[C@@H]1C)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;/h3-7,12,14H,8-11H2,1-2H3,(H,16,18);1H/t12-,14+;/m0./s1
• InChIKey: HIBZBVJEHDKCNZ-DSHXVJGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate hydrochloride
• IUPAC Traditional name: methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate hydrochloride
• Synonyms: Methyl N-(cis)-1-benzyl-4-methylpiperidin-3-yl]-carbamate hydrochloride; methyl N-(cis)-1-benzyl-4-methylpiperidin-3-yl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD11044502
• PubChem SID: 162059154
• PubChem CID: 56832345

CALCULATED PROPERTIES

• Acid pKa: 14.846748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27518034
• LogD (pH = 7.4): 1.4987497
• Log P: 2.386334
• Molar Refractivity: 75.3007 cm^3
• Polarizability: 29.596794 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 (dec) °C; 207°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%