tert-butyl 7-aminoheptanoate

• ChemBase ID: 277328
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C(=O)(OC(C)(C)C)CCCCCCN
• Canonical SMILES: NCCCCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23NO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h4-9,12H2,1-3H3
• InChIKey: IIALHJIMGXLAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-aminoheptanoate
• IUPAC Traditional name: tert-butyl 7-aminoheptanoate
• Synonyms: tert-butyl 7-aminoheptanoate

Database IDs

• MDL Number: MFCD12804784
• PubChem SID: 164333238
• PubChem CID: 19030451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1122302
• LogD (pH = 7.4): -0.69245356
• Log P: 1.9117581
• Molar Refractivity: 57.8355 cm^3
• Polarizability: 23.279713 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%