tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

C17H22ClF2NO3S — CID 169139617

IUPACtert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C17H22ClF2NO3S/c1-10-8-16(5-6-21(10)14(22)24-15(2,3)4)13-11(7-12(18)25-13)17(19,20)9-23-16/h7,10H,5-6,8-9H2,1-4H3/t10-,16+/m0/s1
InChIKeyNCFQQGXALYBWMV-MGPLVRAMSA-N
MW393.88 g/mol
LogP5.14
Rot. Bonds

About tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 169139617) has the molecular formula C17H22ClF2NO3S and a molecular weight of 393.88 g/mol. Its IUPAC name is tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID169139617
Molecular FormulaC17H22ClF2NO3S
Molecular Weight393.88 g/mol
Exact Mass393.10
IUPAC Nametert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C17H22ClF2NO3S/c1-10-8-16(5-6-21(10)14(22)24-15(2,3)4)13-11(7-12(18)25-13)17(19,20)9-23-16/h7,10H,5-6,8-9H2,1-4H3/t10-,16+/m0/s1
InChIKeyNCFQQGXALYBWMV-MGPLVRAMSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 169139617) is tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is NCFQQGXALYBWMV-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H22ClF2NO3S/c1-10-8-16(5-6-21(10)14(22)24-15(2,3)4)13-11(7-12(18)25-13)17(19,20)9-23-16/h7,10H,5-6,8-9H2,1-4H3/t10-,16+/m0/s1.
What are the key properties of tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 393.88 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169139617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).