methyl 3-(tert-butylamino)propanoate

• ChemBase ID: 24333
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CCNC(C)(C)C)OC
• Canonical SMILES: COC(=O)CCNC(C)(C)C
• InChI: InChI=1S/C8H17NO2/c1-8(2,3)9-6-5-7(10)11-4/h9H,5-6H2,1-4H3
• InChIKey: CIBNTQBXUHZSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(tert-butylamino)propanoate
• IUPAC Traditional name: methyl 3-(tert-butylamino)propanoate
• Synonyms: Methyl 3-(tert-butylamino)propanoate

Database IDs

• MDL Number: MFCD01475840
• PubChem SID: 160987640
• PubChem CID: 13530187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4865196
• LogD (pH = 7.4): -1.6535951
• Log P: 0.7219713
• Molar Refractivity: 44.0521 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false