tert-butyl N-[(3R)-piperidin-3-yl]carbamate

• ChemBase ID: 68014
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1C[C@@H](CCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCCNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m1/s1
• InChIKey: WUOQXNWMYLFAHT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R)-piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R)-piperidin-3-yl]carbamate
• Synonyms: (R)-3-Boc-Aminopiperidine; tert-Butyl [(3R)-(piperidin-3-yl)]carbamate; (3R)-[(tert-Butoxycarbonyl)amino]piperidine; (3R)-3-Aminopiperidine, 3-BOC protected; (R)-3-tert-Butoxycarbonylaminopiperidine; tert-Butyl (R)-piperidin-3-ylcarbamate; (R)-3-(Boc-amino)piperidine; (R)-tert-Butyl piperidin-3-ylcarbamate; (R)-3-(tert-Butoxycarbonylamino)piperidine; (R)-3-(Boc-氨基)哌啶

Database IDs

• CAS Number: 309956-78-3
• MDL Number: MFCD03093382
• Beilstein Number: 10662518
• PubChem SID: 162033746
• PubChem CID: 1514172

CALCULATED PROPERTIES

• Acid pKa: 14.962428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.207441
• LogD (pH = 7.4): -1.1248345
• Log P: 0.96779966
• Molar Refractivity: 54.7274 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-121 °C
• Optical Rotation: [α]22/D +3.2°, c = 0.5 in DMF

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 37/38-41-50
• Safety Statements: 26-37; 26-39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 735868

Packaging
1 g in glass bottle