3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid

• ChemBase ID: 307576
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CCC(=O)O)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-7-5-10(4-3-9(11)12)6-8(2)13-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
• InChIKey: LVBUHTVOMGQXPA-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
• Synonyms: 3-[cis-2,6-dimethyl-4-morpholinyl]propanoic acid

Database IDs

• CAS Number: 1212364-37-8
• MDL Number: MFCD11505278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1859307
• LogD (pH = 7.4): -2.2277143
• Log P: -2.1828988
• Molar Refractivity: 48.6842 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2