tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate

• ChemBase ID: 149460
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CC(C)C[C@H](CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C11H23NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1
• InChIKey: LQTMEOSBXTVYRM-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
• Synonyms: Boc-D-Leucinol; (R)-N-(tert-Butoxycarbonyl)leucinol; Boc-D-亮氨醇; (R)-N-(叔丁氧基羰基)亮氨醇

Database IDs

• CAS Number: 142121-48-0
• MDL Number: MFCD00235931
• PubChem SID: 24879289; 162243625
• PubChem CID: 16211316

CALCULATED PROPERTIES

• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.568467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8472217
• LogD (pH = 7.4): 1.8472216
• Log P: 1.8472217
• Molar Refractivity: 59.1765 cm^3
• Polarizability: 23.525078 Å^3

PROPERTIES

Physical Property

• Boiling Point: 213 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)
• Optical Rotation: [α]20/D +26°, c = 2 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H23NO3

DETAILS

Sigma Aldrich - 552801

Packaging
1 g in glass bottle