8-{[(tert-butoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

• ChemBase ID: 812185
• Molecular Formular: C14H23NO6
• Molecular Mass: 301.33552
• Monoisotopic Mass: 301.15253746
• SMILES: O1CCOC21CCC(CC2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCC2(CC1)OCCO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO6/c1-12(2,3)21-11(18)15-13(10(16)17)4-6-14(7-5-13)19-8-9-20-14/h4-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: VQEUODXDPTZPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(tert-butoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• IUPAC Traditional name: 8-[(tert-butoxycarbonyl)amino]-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• Synonyms: 8-TERT-BUTOXYCARBONYLAMINO-1,4-DIOXA-SPIRO[4.5]DECANE-8-CARBOXYLIC ACID

Database IDs

• CAS Number: 886362-27-2

CALCULATED PROPERTIES

• Acid pKa: 3.8008125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24844868
• LogD (pH = 7.4): -1.8090473
• Log P: 1.452962
• Molar Refractivity: 72.8214 cm^3
• Polarizability: 29.011883 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%