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

C18H24ClF2NO4S — CID 169140410

IUPACtert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-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(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C18H24ClF2NO4S/c1-10-8-17(5-6-22(10)15(23)26-16(2,3)4)13-11(7-12(19)27-13)18(24,9-25-17)14(20)21/h7,10,14,24H,5-6,8-9H2,1-4H3/t10-,17+,18?/m0/s1
InChIKeyBGQFIUQSVOQPPJ-WBGAMILFSA-N
MW423.91 g/mol
LogP4.50
Rot. Bonds1

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

tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 169140410) has the molecular formula C18H24ClF2NO4S and a molecular weight of 423.91 g/mol. Its IUPAC name is tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID169140410
Molecular FormulaC18H24ClF2NO4S
Molecular Weight423.91 g/mol
Exact Mass423.11
IUPAC Nametert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-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(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C18H24ClF2NO4S/c1-10-8-17(5-6-22(10)15(23)26-16(2,3)4)13-11(7-12(19)27-13)18(24,9-25-17)14(20)21/h7,10,14,24H,5-6,8-9H2,1-4H3/t10-,17+,18?/m0/s1
InChIKeyBGQFIUQSVOQPPJ-WBGAMILFSA-N
XLogP4.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-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-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 169140410) is tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-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-(difluoromethyl)-4-hydroxy-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-(difluoromethyl)-4-hydroxy-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(O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is BGQFIUQSVOQPPJ-WBGAMILFSA-N. The full InChI is InChI=1S/C18H24ClF2NO4S/c1-10-8-17(5-6-22(10)15(23)26-16(2,3)4)13-11(7-12(19)27-13)18(24,9-25-17)14(20)21/h7,10,14,24H,5-6,8-9H2,1-4H3/t10-,17+,18?/m0/s1.
What are the key properties of tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 423.91 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169140410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).