methyl 4-(morpholin-4-yl)butanoate

• ChemBase ID: 124005
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CCCC(=O)OC)CCOCC1
• Canonical SMILES: COC(=O)CCCN1CCOCC1
• InChI: InChI=1S/C9H17NO3/c1-12-9(11)3-2-4-10-5-7-13-8-6-10/h2-8H2,1H3
• InChIKey: QZYHXBPEHSABEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(morpholin-4-yl)butanoate
• IUPAC Traditional name: methyl 4-(morpholin-4-yl)butanoate
• Synonyms: methyl 4-morpholinobutanoate

Database IDs

• PubChem SID: 162218358
• PubChem CID: 44858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0859382
• LogD (pH = 7.4): 0.045252964
• Log P: 0.12122032
• Molar Refractivity: 49.3707 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true