tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C26H33NO5S — CID 71081518

IUPACtert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3ccc(-c4ccc(CS(C)(=O)=O)cc4)cc3O2)CC1
InChIInChI=1S/C26H33NO5S/c1-25(2,3)32-24(28)27-15-13-26(14-16-27)12-11-21-9-10-22(17-23(21)31-26)20-7-5-19(6-8-20)18-33(4,29)30/h5-10,17H,11-16,18H2,1-4H3
InChIKeyIKFVAEXGZOOEKS-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081518) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081518
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Nametert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3ccc(-c4ccc(CS(C)(=O)=O)cc4)cc3O2)CC1
InChIInChI=1S/C26H33NO5S/c1-25(2,3)32-24(28)27-15-13-26(14-16-27)12-11-21-9-10-22(17-23(21)31-26)20-7-5-19(6-8-20)18-33(4,29)30/h5-10,17H,11-16,18H2,1-4H3
InChIKeyIKFVAEXGZOOEKS-UHFFFAOYSA-N
XLogP4.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081363
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
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172838421
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
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
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081518) is tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3ccc(-c4ccc(CS(C)(=O)=O)cc4)cc3O2)CC1.
What is the InChIKey of tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is IKFVAEXGZOOEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-25(2,3)32-24(28)27-15-13-26(14-16-27)12-11-21-9-10-22(17-23(21)31-26)20-7-5-19(6-8-20)18-33(4,29)30/h5-10,17H,11-16,18H2,1-4H3.
What are the key properties of tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).