methyl 3-[(butan-2-yl)amino]propanoate

• ChemBase ID: 24270
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CCNC(CC)C)OC
• Canonical SMILES: CCC(NCCC(=O)OC)C
• InChI: InChI=1S/C8H17NO2/c1-4-7(2)9-6-5-8(10)11-3/h7,9H,4-6H2,1-3H3
• InChIKey: XQUBWHFNZRENJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(butan-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(sec-butylamino)propanoate
• Synonyms: Methyl 3-(sec-butylamino)propanoate

Database IDs

• MDL Number: MFCD01475839
• PubChem SID: 160987577
• PubChem CID: 15828527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2487984
• LogD (pH = 7.4): -1.4633418
• Log P: 0.963917
• Molar Refractivity: 43.9379 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false