1'-[(tert-butoxy)carbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylic acid

• ChemBase ID: 798247
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c1ccc2OC3(C=C(c2c1)C(=O)O)CCN(CC3)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)Oc1ccccc1C(=C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO5/c1-18(2,3)25-17(23)20-10-8-19(9-11-20)12-14(16(21)22)13-6-4-5-7-15(13)24-19/h4-7,12H,8-11H2,1-3H3,(H,21,22)
• InChIKey: SSYZMMRKSFBCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(tert-butoxy)carbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylic acid
• IUPAC Traditional name: 1'-(tert-butoxycarbonyl)spiro[chromene-2,4'-piperidine]-4-carboxylic acid
• Synonyms: 1'-(TERT-BUTOXYCARBONYL)SPIRO[CHROMENE-2,4'-PIPERIDINE]-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 1160247-75-5

CALCULATED PROPERTIES

• Acid pKa: 3.8282363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.843596
• LogD (pH = 7.4): -0.73066264
• Log P: 2.5185246
• Molar Refractivity: 92.4347 cm^3
• Polarizability: 35.755516 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%