methyl 3-[(3-methoxy-3-oxopropyl)amino]-2-methylpropanoate

• ChemBase ID: 267740
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)(C(CNCCC(=O)OC)C)OC
• Canonical SMILES: COC(=O)CCNCC(C(=O)OC)C
• InChI: InChI=1S/C9H17NO4/c1-7(9(12)14-3)6-10-5-4-8(11)13-2/h7,10H,4-6H2,1-3H3
• InChIKey: IAMPSSYMMQPZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-methoxy-3-oxopropyl)amino]-2-methylpropanoate
• IUPAC Traditional name: methyl 3-[(3-methoxy-3-oxopropyl)amino]-2-methylpropanoate
• Synonyms: methyl 3-[(3-methoxy-3-oxopropyl)amino]-2-methylpropanoate

Database IDs

• MDL Number: MFCD12806933
• PubChem SID: 164323650
• PubChem CID: 14898781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0265033
• LogD (pH = 7.4): -1.6704972
• Log P: 0.07188801
• Molar Refractivity: 50.3741 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.639

Product Information

• Purity: 95%