(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonane

• ChemBase ID: 243496
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: [C@H]12[C@H]3[C@H](N[C@@H]1CO3)CO2
• Canonical SMILES: O1C[C@@H]2[C@@H]3[C@H]1[C@H](N2)CO3
• InChI: InChI=1S/C6H9NO2/c1-3-5-6(8-1)4(7-3)2-9-5/h3-7H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: FUQYLHVWIQEPRG-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.0^3,^7]nonane
• IUPAC Traditional name: (1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.0^3,^7]nonane
• Synonyms: (1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.0^{3,7}]nonane

Database IDs

• MDL Number: MFCD22578684
• PubChem SID: 164299406
• PubChem CID: 55286410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.331042
• LogD (pH = 7.4): -0.80563253
• Log P: -0.562336
• Molar Refractivity: 29.5542 cm^3
• Polarizability: 12.547413 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.027

Product Information

• Purity: 95%