tert-butyl 3-[(butan-2-yl)amino]propanoate

• ChemBase ID: 243453
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C(=O)(OC(C)(C)C)CCNC(CC)C
• Canonical SMILES: CCC(NCCC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H23NO2/c1-6-9(2)12-8-7-10(13)14-11(3,4)5/h9,12H,6-8H2,1-5H3
• InChIKey: BCLYOIHYMPCECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14707376
• PubChem SID: 164299363
• PubChem CID: 46318494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1948373
• LogD (pH = 7.4): -0.40936235
• Log P: 2.0178766
• Molar Refractivity: 57.7435 cm^3
• Polarizability: 23.279713 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%