methyl 3-cyclobutoxy-2-(methylamino)propanoate hydrochloride

• ChemBase ID: 239497
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(C(COC1CCC1)NC)OC.Cl
• Canonical SMILES: CNC(C(=O)OC)COC1CCC1.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-10-8(9(11)12-2)6-13-7-4-3-5-7;/h7-8,10H,3-6H2,1-2H3;1H
• InChIKey: XLGSVGADTFARJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutoxy-2-(methylamino)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-cyclobutoxy-2-(methylamino)propanoate hydrochloride
• Synonyms: methyl 3-cyclobutoxy-2-(methylamino)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22378753
• PubChem SID: 164295407
• PubChem CID: 71756422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043224864
• LogD (pH = 7.4): 0.4924091
• Log P: 0.5061129
• Molar Refractivity: 48.1481 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%