tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-carboxylate

• ChemBase ID: 245890
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C(=O)(N1CC2(Oc3c(C(=O)C2)cccc3)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)OC(C)(C)C
• InChI: InChI=1S/C17H21NO4/c1-16(2,3)22-15(20)18-9-8-17(11-18)10-13(19)12-6-4-5-7-14(12)21-17/h4-7H,8-11H2,1-3H3
• InChIKey: VXPLDEWVQHLNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-1'-carboxylate
• Synonyms: tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-carboxylate

Database IDs

• MDL Number: MFCD15071774
• PubChem SID: 164301800
• PubChem CID: 44254145

CALCULATED PROPERTIES

• Acid pKa: 13.501394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.102324
• LogD (pH = 7.4): 2.1023238
• Log P: 2.102324
• Molar Refractivity: 81.24 cm^3
• Polarizability: 31.778208 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%