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

• ChemBase ID: 284856
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(CCNC1CCOCC1)OC
• Canonical SMILES: COC(=O)CCNC1CCOCC1
• InChI: InChI=1S/C9H17NO3/c1-12-9(11)2-5-10-8-3-6-13-7-4-8/h8,10H,2-7H2,1H3
• InChIKey: PGIDVGDAPLULBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12087741
• PubChem SID: 180670387
• PubChem CID: 43608622

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5714002
• LogD (pH = 7.4): -2.6627555
• Log P: -0.37080228
• Molar Refractivity: 48.722 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.462

Product Information

• Purity: 95%