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

• ChemBase ID: 54373
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(N[C@H]1[C@H](CCNC1)C)OC
• Canonical SMILES: C[C@H]1CCNC[C@H]1NC(=O)OC
• InChI: InChI=1S/C8H16N2O2/c1-6-3-4-9-5-7(6)10-8(11)12-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m0/s1
• InChIKey: PKLKJOHNINGLAQ-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(3S,4S)-4-methylpiperidin-3-yl]carbamate
• IUPAC Traditional name: methyl N-[(3S,4S)-4-methylpiperidin-3-yl]carbamate
• Synonyms: (cis)-Methyl N-4-methylpiperidin-3-yl]carbamate; Methyl (cis-4-methylpiperidin-3-yl)carbamate; cis-N-(Methoxycarbonyl)-4-methylpiperidin-3-amine; cis-3-[(Methoxycarbonyl)amino]-4-methylpiperidine 95+%

Database IDs

• MDL Number: MFCD09030046
• PubChem SID: 162059136
• PubChem CID: 11557366

CALCULATED PROPERTIES

• Acid pKa: 14.841419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.89479
• LogD (pH = 7.4): -1.8033326
• Log P: 0.27881283
• Molar Refractivity: 45.3934 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%