methyl 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylate

• ChemBase ID: 113054
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(NC1CC(C(=O)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)
• InChIKey: ZZGMDDXYOHHJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylate
• Synonyms: (1S,3R)-methyl 3-[(tert-butoxycarbonyl)amino]cyclopentanecarboxylate

Database IDs

• CAS Number: 554451-12-6
• MDL Number: MFCD19381777
• PubChem SID: 162097917
• PubChem CID: 23397565

CALCULATED PROPERTIES

• Acid pKa: 14.985532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5899789
• LogD (pH = 7.4): 1.5899789
• Log P: 1.5899789
• Molar Refractivity: 62.214 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%