tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C26H33NO6S — CID 71081363

IUPACtert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(-c3ccc(CS(C)(=O)=O)cc3)cc1CC2O
InChIInChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)27-13-11-26(12-14-27)23(28)16-21-15-20(9-10-22(21)32-26)19-7-5-18(6-8-19)17-34(4,30)31/h5-10,15,23,28H,11-14,16-17H2,1-4H3
InChIKeyKKLJBQNVGKHORZ-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081363) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081363
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Nametert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(-c3ccc(CS(C)(=O)=O)cc3)cc1CC2O
InChIInChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)27-13-11-26(12-14-27)23(28)16-21-15-20(9-10-22(21)32-26)19-7-5-18(6-8-19)17-34(4,30)31/h5-10,15,23,28H,11-14,16-17H2,1-4H3
InChIKeyKKLJBQNVGKHORZ-UHFFFAOYSA-N
XLogP3.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081526
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618142
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 158107233
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081363) is tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(-c3ccc(CS(C)(=O)=O)cc3)cc1CC2O.
What is the InChIKey of tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KKLJBQNVGKHORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-25(2,3)33-24(29)27-13-11-26(12-14-27)23(28)16-21-15-20(9-10-22(21)32-26)19-7-5-18(6-8-19)17-34(4,30)31/h5-10,15,23,28H,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).