tert-butyl 2-(methylamino)propanoate

• ChemBase ID: 286117
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(OC(C)(C)C)C(NC)C
• Canonical SMILES: CNC(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H17NO2/c1-6(9-5)7(10)11-8(2,3)4/h6,9H,1-5H3
• InChIKey: XDNKVSNTIKZEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(methylamino)propanoate
• IUPAC Traditional name: tert-butyl 2-(methylamino)propanoate
• Synonyms: tert-butyl 2-(methylamino)propanoate

Database IDs

• MDL Number: MFCD16828839
• PubChem SID: 180671648
• PubChem CID: 18404472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.029616047
• LogD (pH = 7.4): 0.9965054
• Log P: 1.0537227
• Molar Refractivity: 43.8466 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%