2-{1'-[(tert-butoxy)carbonyl]-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-yl}acetic acid

• ChemBase ID: 69081
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: C(=O)(CC1CC2(Oc3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC1CC2(CCN(CC2)C(=O)OC(C)(C)C)Oc2c1cccc2
• InChI: InChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-10-8-20(9-11-21)13-14(12-17(22)23)15-6-4-5-7-16(15)25-20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
• InChIKey: LYCHAPYFHHUAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-[(tert-butoxy)carbonyl]-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-yl}acetic acid
• IUPAC Traditional name: 1'-(tert-butoxycarbonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-ylacetic acid
• Synonyms: 2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid

Database IDs

• CAS Number: 952681-82-2
• MDL Number: MFCD12198637
• PubChem SID: 162034810
• PubChem CID: 56965736

CALCULATED PROPERTIES

• Acid pKa: 4.097006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1454972
• LogD (pH = 7.4): -0.538721
• Log P: 2.5620978
• Molar Refractivity: 96.2879 cm^3
• Polarizability: 37.77097 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%