3-[(benzyloxy)[(tert-butoxy)carbonyl]amino]cyclopentane-1-carboxylic acid

• ChemBase ID: 812233
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C1(CC(CC1)N(C(=O)OC(C)(C)C)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CCC(C1)N(C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19(15-10-9-14(11-15)16(20)21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)
• InChIKey: QCXQCWHHLXAATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzyloxy)[(tert-butoxy)carbonyl]amino]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(benzyloxy)(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: 3-BENZYLOXY-1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENTANECARBOXYLIC ACID

Database IDs

• CAS Number: 191110-68-6

CALCULATED PROPERTIES

• Acid pKa: 4.2988653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3177314
• LogD (pH = 7.4): 0.5795175
• Log P: 3.543337
• Molar Refractivity: 88.3044 cm^3
• Polarizability: 34.834198 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%