CAS 849928-22-9|tert-butyl 4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate|4-Oxo-2-spiro(N-Boc-piperidine-4-yl)benzopyran|tert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-...

General Information

Structure

Molecular Formula

C₁₈H₂₃NO₄

Molecular Mass

317.37952

Exact Mass

317.16270822

Charge

InChI

InChI=1S/C18H23NO4/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)12-14(20)13-6-4-5-7-15(13)22-18/h4-7H,8-12H2,1-3H3

InChIKey

UBIJXGGLEBMDOG-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC2(CC1)CC(=O)c1c(O2)cccc1)OC(C)(C)C

Isomeric Smiles

C12(CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1c(O2)cccc1

Calculated Properties

JChem

Acid pKa

14.265331

H Acceptors

H Donor

LogD (pH = 5.5)

2.162284

LogD (pH = 7.4)

2.1622837

Log P

2.162284

Molar Refractivity

86.1054

Polarizability

33.61453

Polar Surface Area

55.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate

IUPAC name

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

Synonyms

4-Oxo-2-spiro(N-Boc-piperidine-4-yl)benzopyrantert-butyl 4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylatetert-butyl 3,4-dihydro-1'H-spiro[chromene-2,4'-piperidine]-1'-carboxylate

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Registration numbers