tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C25H29NO5S — CID 59565113

IUPACtert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)Oc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)30-23(27)26-15-13-25(14-16-26)17-21(20-7-5-6-8-22(20)29-25)18-9-11-19(12-10-18)31-32(4)28/h5-12,17H,13-16H2,1-4H3
InChIKeyIXTWIHPJKKOVND-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59565113) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID59565113
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)Oc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)30-23(27)26-15-13-25(14-16-26)17-21(20-7-5-6-8-22(20)29-25)18-9-11-19(12-10-18)31-32(4)28/h5-12,17H,13-16H2,1-4H3
InChIKeyIXTWIHPJKKOVND-UHFFFAOYSA-N
XLogP4.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143304383
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 59565113) is tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is CS(=O)Oc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is IXTWIHPJKKOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-24(2,3)30-23(27)26-15-13-25(14-16-26)17-21(20-7-5-6-8-22(20)29-25)18-9-11-19(12-10-18)31-32(4)28/h5-12,17H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59565113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).