tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

C19H26F2N2O4S — CID 102383638

IUPACtert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)c(F)cc12
InChIInChI=1S/C19H26F2N2O4S/c1-18(2,3)27-17(24)22-7-5-19(6-8-22)12-23(28(4,25)26)11-13-9-15(20)16(21)10-14(13)19/h9-10H,5-8,11-12H2,1-4H3
InChIKeyCXYCXQJMHDRNOG-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 102383638) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID102383638
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Nametert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)c(F)cc12
InChIInChI=1S/C19H26F2N2O4S/c1-18(2,3)27-17(24)22-7-5-19(6-8-22)12-23(28(4,25)26)11-13-9-15(20)16(21)10-14(13)19/h9-10H,5-8,11-12H2,1-4H3
InChIKeyCXYCXQJMHDRNOG-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
Tert-butyl 7-fluoro-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 102404978
tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
CID 11692770
(E)-1-(2-(methylsulfonyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-1'-yl)-3-(2-(trifluoromethyl)phenyl)prop-2-en-1-one
CID 44226868
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
Tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 59004143
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158704
(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158872
tert-butyl 4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 59746451
tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate
CID 59780719
1-(2-Methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67224488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (CID 102383638) is tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)c(F)cc12.
What is the InChIKey of tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is CXYCXQJMHDRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c1-18(2,3)27-17(24)22-7-5-19(6-8-22)12-23(28(4,25)26)11-13-9-15(20)16(21)10-14(13)19/h9-10H,5-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102383638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).