pent-4-en-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 248527
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(NCC(=O)OCCCC=C)OC(C)(C)C
• Canonical SMILES: C=CCCCOC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-5-6-7-8-16-10(14)9-13-11(15)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)
• InChIKey: FAMWXTURFKINAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: pent-4-en-1-yl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: pent-4-en-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164304437
• PubChem CID: 57341165

CALCULATED PROPERTIES

• Acid pKa: 13.705621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9549956
• LogD (pH = 7.4): 1.9549954
• Log P: 1.9549956
• Molar Refractivity: 64.1642 cm^3
• Polarizability: 25.291882 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%