tert-butyl N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamate

• ChemBase ID: 144611
• Molecular Formular: C14H20N2O6
• Molecular Mass: 312.3184
• Monoisotopic Mass: 312.13213637
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)[C@@H](c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O6/c1-14(2,3)22-13(19)15-11(8-17)12(18)9-4-6-10(7-5-9)16(20)21/h4-7,11-12,17-18H,8H2,1-3H3,(H,15,19)/t11-,12-/m1/s1
• InChIKey: VQYVJTCEEOYKHE-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamate
• Synonyms: (1R,2R)-(-)-N-Boc-2-amino-1-(4-nitrophenyl)-1,3-propanediol; (1R,2R)-(-)-N-Boc-2-氨基-1-(4-硝基苯基)-1,3-丙二醇

Database IDs

• CAS Number: 366487-74-3
• MDL Number: MFCD04974320
• PubChem SID: 24884466; 162238823
• PubChem CID: 16218106

CALCULATED PROPERTIES

• Acid pKa: 12.919307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2704259
• LogD (pH = 7.4): 1.2704247
• Log P: 1.2704259
• Molar Refractivity: 78.6541 cm^3
• Polarizability: 30.179705 Å^3
• Polar Surface Area: 124.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H20N2O6

DETAILS

Sigma Aldrich - 660213

Packaging
1, 5 g in glass bottle