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

• ChemBase ID: 812182
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: O1CC(CC1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(COCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-9(2,3)16-8(14)11-10(7(12)13)4-5-15-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: NTJLSVSHOMWEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}oxolane-3-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]oxolane-3-carboxylic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-TETRAHYDRO-FURAN-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 869785-31-9

CALCULATED PROPERTIES

• Acid pKa: 3.742475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2837733
• LogD (pH = 7.4): -2.8138638
• Log P: 0.47399533
• Molar Refractivity: 54.5263 cm^3
• Polarizability: 21.685844 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%