methyl 3-amino-3-(oxan-4-yl)propanoate

• ChemBase ID: 241201
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(C(=O)OC)C(C1CCOCC1)N
• Canonical SMILES: COC(=O)CC(C1CCOCC1)N
• InChI: InChI=1S/C9H17NO3/c1-12-9(11)6-8(10)7-2-4-13-5-3-7/h7-8H,2-6,10H2,1H3
• InChIKey: FWKMEQGAOKEJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(oxan-4-yl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(oxan-4-yl)propanoate
• Synonyms: methyl 3-amino-3-(oxan-4-yl)propanoate

Database IDs

• MDL Number: MFCD16745948
• PubChem SID: 164297111
• PubChem CID: 62386467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2774408
• LogD (pH = 7.4): -2.3943603
• Log P: -0.28301486
• Molar Refractivity: 48.4356 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.368

Product Information

• Purity: 95%