benzyl N-[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-3a,4,7,7a-tetrahydro-2H-1,3-benzodioxol-4-yl]carbamate

• ChemBase ID: 138113
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: CC1(O[C@H]2[C@@H](C=CC(=O)[C@H]2O1)NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@@H]1C=CC(=O)[C@@H]2[C@H]1OC(O2)(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H19NO5/c1-17(2)22-14-12(8-9-13(19)15(14)23-17)18-16(20)21-10-11-6-4-3-5-7-11/h3-9,12,14-15H,10H2,1-2H3,(H,18,20)/t12-,14+,15-/m1/s1
• InChIKey: JWCNMHITTZWSHB-VHDGCEQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-3a,4,7,7a-tetrahydro-2H-1,3-benzodioxol-4-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate
• Synonyms: (3aS,7R,7aS)-7-(Carbobenzyloxyamino)-7,7a-dihydro-2,2-dimethyl-1,3-benzodioxol-4(3aH)-one; (3aS,7R,7aS)-7-(苄氧羰基氨基)-7,7a-二氢-2,2-二甲基-1,3-苯并二氧戊环-4(3aH)-酮

Database IDs

• CAS Number: 138430-39-4
• MDL Number: MFCD01863552
• PubChem SID: 162232371
• PubChem CID: 20055629

CALCULATED PROPERTIES

• Acid pKa: 13.373481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3792057
• LogD (pH = 7.4): 2.3792052
• Log P: 2.3792057
• Molar Refractivity: 82.9464 cm^3
• Polarizability: 32.282833 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H19NO5