methyl 4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylate

• ChemBase ID: 810536
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C1(C=CC(C1)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C=CC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5-6,8-9H,7H2,1-4H3,(H,13,15)
• InChIKey: HKLDTKMTZPXEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylate
• Synonyms: 4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-2-CYCLOPENTENE-1-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 168683-02-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3839647
• Log P: 1.3839648
• Molar Refractivity: 63.1766 cm^3
• Polarizability: 24.576635 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.3395195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3839648

PROPERTIES

Product Information

• Purity: 98%