ethyl 4-aminooxane-4-carboxylate

• ChemBase ID: 309704
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C1(C(=O)OCC)(N)CCOCC1
• Canonical SMILES: CCOC(=O)C1(N)CCOCC1
• InChI: InChI=1S/C8H15NO3/c1-2-12-7(10)8(9)3-5-11-6-4-8/h2-6,9H2,1H3
• InChIKey: XYMJJESBEUZDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminooxane-4-carboxylate
• IUPAC Traditional name: ethyl 4-aminooxane-4-carboxylate
• Synonyms: ethyl 4-aminotetrahydro-2H-pyran-4-carboxylate

Database IDs

• CAS Number: 246547-26-2
• MDL Number: MFCD06797581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4922423
• LogD (pH = 7.4): -0.85449815
• Log P: -0.4554403
• Molar Refractivity: 44.0364 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 61.55 Å^2