tert-butyl 3-amino-3-(prop-2-en-1-yl)hex-5-enoate

• ChemBase ID: 58732
• Molecular Formular: C13H23NO2
• Molecular Mass: 225.32722
• Monoisotopic Mass: 225.17287898
• SMILES: C(=C)CC(CC=C)(CC(=O)OC(C)(C)C)N
• Canonical SMILES: C=CCC(CC(=O)OC(C)(C)C)(CC=C)N
• InChI: InChI=1S/C13H23NO2/c1-6-8-13(14,9-7-2)10-11(15)16-12(3,4)5/h6-7H,1-2,8-10,14H2,3-5H3
• InChIKey: QURQIBNRVVEBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-(prop-2-en-1-yl)hex-5-enoate
• IUPAC Traditional name: tert-butyl 3-amino-3-(prop-2-en-1-yl)hex-5-enoate
• Synonyms: tert-Butyl 3-allyl-3-aminohex-5-enoate

Database IDs

• MDL Number: MFCD16618441
• PubChem SID: 162063495
• PubChem CID: 51342090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6937422
• LogD (pH = 7.4): 0.05773562
• Log P: 2.3127487
• Molar Refractivity: 66.6727 cm^3
• Polarizability: 26.487389 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false