ethyl 3-(tert-butylamino)propanoate

• ChemBase ID: 24334
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(=O)(CCNC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)CCNC(C)(C)C
• InChI: InChI=1S/C9H19NO2/c1-5-12-8(11)6-7-10-9(2,3)4/h10H,5-7H2,1-4H3
• InChIKey: MRBYLBKVCAGYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(tert-butylamino)propanoate
• IUPAC Traditional name: ethyl 3-(tert-butylamino)propanoate
• Synonyms: Ethyl 3-(tert-butylamino)propanoate

Database IDs

• MDL Number: MFCD01475854
• PubChem SID: 160987641
• PubChem CID: 3804063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.129711
• LogD (pH = 7.4): -1.2967805
• Log P: 1.0787792
• Molar Refractivity: 48.8007 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%