methyl 1-(2-{[(tert-butoxy)carbonyl]amino}acetamido)cyclopentane-1-carboxylate

• ChemBase ID: 117083
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: C1(C(=O)OC)(NC(=O)CNC(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: COC(=O)C1(CCCC1)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O5/c1-13(2,3)21-12(19)15-9-10(17)16-14(11(18)20-4)7-5-6-8-14/h5-9H2,1-4H3,(H,15,19)(H,16,17)
• InChIKey: ILXTXTRRHFMSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{[(tert-butoxy)carbonyl]amino}acetamido)cyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 1-{2-[(tert-butoxycarbonyl)amino]acetamido}cyclopentane-1-carboxylate
• Synonyms: methyl 1-{[N-(tert-butoxycarbonyl)glycyl]amino}cyclopentanecarboxylate

Database IDs

• MDL Number: MFCD21092007
• PubChem SID: 162102391
• PubChem CID: 52903797

CALCULATED PROPERTIES

• Acid pKa: 12.137965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9680816
• LogD (pH = 7.4): 0.9680746
• Log P: 0.96808165
• Molar Refractivity: 74.902 cm^3
• Polarizability: 29.768328 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.538

Product Information

• Purity: 95+%