1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylic acid

• ChemBase ID: 813181
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C1(CC(CC1)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC1CCC(C1)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H19NO5/c1-10(2,3)17-9(16)12-11(8(14)15)5-4-7(13)6-11/h7,13H,4-6H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: PBINEGXMYGDOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-3-hydroxycyclopentane-1-carboxylic acid
• Synonyms: 1-TERT-BUTOXYCARBONYLAMINO-3-HYDROXY-CYCLOPENTANECARBOXYLIC ACID

Database IDs

• CAS Number: 369403-15-6

CALCULATED PROPERTIES

• Acid pKa: 3.8505874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1853956
• LogD (pH = 7.4): -2.7704601
• Log P: 0.4679583
• Molar Refractivity: 58.9553 cm^3
• Polarizability: 23.436245 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%