methyl (3S,4S)-4-aminooxane-3-carboxylate

• ChemBase ID: 290194
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: O=C([C@@H]1COCC[C@@H]1N)OC
• Canonical SMILES: COC(=O)[C@@H]1COCC[C@@H]1N
• InChI: InChI=1S/C7H13NO3/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6H,2-4,8H2,1H3/t5-,6+/m1/s1
• InChIKey: PLVOQXPMPPTFRW-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4S)-4-aminooxane-3-carboxylate
• IUPAC Traditional name: methyl (3S,4S)-4-aminooxane-3-carboxylate
• Synonyms: (3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate

Database IDs

• CAS Number: 785776-21-8
• PubChem SID: 180675725
• PubChem CID: 12132137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.892334
• LogD (pH = 7.4): -2.9038453
• Log P: -0.9110253
• Molar Refractivity: 39.1389 cm^3
• Polarizability: 15.927211 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%