4-[(furan-2-ylmethyl)carbamoyl]-1,2,2-trimethylspiro[2.3]hexane-1-carboxylic acid

• ChemBase ID: 16431
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C12(C(C1(C)C)(C(=O)O)C)C(CC2)C(=O)NCc1ccco1
• Canonical SMILES: O=C(C1CCC21C(C2(C)C(=O)O)(C)C)NCc1ccco1
• InChI: InChI=1S/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: YKDHCCFJXBEINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)carbamoyl]-1,2,2-trimethylspiro[2.3]hexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)carbamoyl]-1,2,2-trimethylspiro[2.3]hexane-1-carboxylic acid
• Synonyms: 4-[(Furan-2-ylmethyl)-carbamoyl]-1,2,2-trimethyl-spiro[2.3]hexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00522932
• PubChem SID: 160979738
• PubChem CID: 3111849

CALCULATED PROPERTIES

• Molar Refractivity: 75.3524 cm^3
• Polarizability: 29.603718 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4712024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6253266
• LogD (pH = 7.4): -1.1405072
• Log P: 1.6916378

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false