octahydropyrano[3,4-b]pyrrol-7-one; trifluoroacetic acid

• ChemBase ID: 244086
• Molecular Formular: C9H12F3NO4
• Molecular Mass: 255.1910896
• Monoisotopic Mass: 255.07184253
• SMILES: C(C(=O)O)(F)(F)F.C1(=O)C2NCCC2CCO1
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1OCCC2C1NCC2
• InChI: InChI=1S/C7H11NO2.C2HF3O2/c9-7-6-5(1-3-8-6)2-4-10-7;3-2(4,5)1(6)7/h5-6,8H,1-4H2;(H,6,7)
• InChIKey: KZHNAQKBHGBWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropyrano[3,4-b]pyrrol-7-one; trifluoroacetic acid
• IUPAC Traditional name: hexahydro-1H-pyrano[3,4-b]pyrrol-7-one; trifluoroacetic acid
• Synonyms: octahydropyrano[3,4-b]pyrrol-7-one; trifluoroacetic acid

Database IDs

• MDL Number: MFCD22628445
• PubChem SID: 164299996
• PubChem CID: 71757414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0737593
• LogD (pH = 7.4): -0.43391687
• Log P: -0.05980741
• Molar Refractivity: 35.5734 cm^3
• Polarizability: 14.480451 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.459

Product Information

• Purity: 95%