methyl (2S)-2-amino-2-(oxan-4-yl)acetate

• ChemBase ID: 65932
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O(C(=O)[C@@H](N)C1CCOCC1)C
• Canonical SMILES: COC(=O)[C@H](C1CCOCC1)N
• InChI: InChI=1S/C8H15NO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5,9H2,1H3/t7-/m0/s1
• InChIKey: GLXVKVOENRRZDF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-2-(oxan-4-yl)acetate
• IUPAC Traditional name: methyl (2S)-2-amino-2-(oxan-4-yl)acetate
• Synonyms: (S)-Amino-(tetrahydro-pyran-4-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 368866-32-4
• MDL Number: MFCD06796165
• PubChem SID: 162031671
• PubChem CID: 45789912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2945497
• LogD (pH = 7.4): -0.69780993
• Log P: -0.36783838
• Molar Refractivity: 43.8113 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%