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

C27H35NO6S — CID 71081526

IUPACtert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1cc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)O3)ccc1CS(C)(=O)=O
InChIInChI=1S/C27H35NO6S/c1-26(2,3)34-25(29)28-14-12-27(13-15-28)11-10-21-16-19(8-9-23(21)33-27)20-6-7-22(18-35(5,30)31)24(17-20)32-4/h6-9,16-17H,10-15,18H2,1-5H3
InChIKeyRQPIVJUMUBEJNZ-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.00
Rot. Bonds4

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

tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081526) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081526
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Nametert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1cc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)O3)ccc1CS(C)(=O)=O
InChIInChI=1S/C27H35NO6S/c1-26(2,3)34-25(29)28-14-12-27(13-15-28)11-10-21-16-19(8-9-23(21)33-27)20-6-7-22(18-35(5,30)31)24(17-20)32-4/h6-9,16-17H,10-15,18H2,1-5H3
InChIKeyRQPIVJUMUBEJNZ-UHFFFAOYSA-N
XLogP5.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618469
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
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 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081363
tert-butyl 6-(3-chloroisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142379768
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618142
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407
tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 135124819
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172838421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081526) is tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is COc1cc(-c2ccc3c(c2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)O3)ccc1CS(C)(=O)=O.
What is the InChIKey of tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RQPIVJUMUBEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-26(2,3)34-25(29)28-14-12-27(13-15-28)11-10-21-16-19(8-9-23(21)33-27)20-6-7-22(18-35(5,30)31)24(17-20)32-4/h6-9,16-17H,10-15,18H2,1-5H3.
What are the key properties of tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).