tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane

C20H28ClF2NO4S — CID 162114494

IUPACtert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClF2NO3S.C4H8O/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15;1-2-4-5-3-1/h8H,4-7,9H2,1-3H3;1-4H2
InChIKeyZGOXJYHSQQTBNK-UHFFFAOYSA-N
MW451.96 g/mol
LogP5.55
Rot. Bonds

About tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane

tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane (PubChem CID 162114494) has the molecular formula C20H28ClF2NO4S and a molecular weight of 451.96 g/mol. Its IUPAC name is tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane
PubChem CID162114494
Molecular FormulaC20H28ClF2NO4S
Molecular Weight451.96 g/mol
Exact Mass451.14
IUPAC Nametert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClF2NO3S.C4H8O/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15;1-2-4-5-3-1/h8H,4-7,9H2,1-3H3;1-4H2
InChIKeyZGOXJYHSQQTBNK-UHFFFAOYSA-N
XLogP5.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane with MolForge

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Related Compounds

2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-[7H]thieno[2,3-c]pyran]
CID 58268598
Tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 134954685
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidin-1-ium]
CID 134954817
tert-Butyl 2'-chloro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 60154207
Tert-butyl 2'-chloro-4'-oxo-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 67167793
Tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 134954110
Tert-butyl 2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 52951551
Tert-butyl 2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 67167649
2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran] hydrochloride
CID 67167684
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67167944
tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 67168938
t-Butyl 2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 67168952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane?
The IUPAC name of tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane (CID 162114494) is tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane.
What is the SMILES notation for tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane?
The canonical SMILES for tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane is C1CCOC1.CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane?
The InChIKey is ZGOXJYHSQQTBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2NO3S.C4H8O/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15;1-2-4-5-3-1/h8H,4-7,9H2,1-3H3;1-4H2.
What are the key properties of tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane?
tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane has a molecular weight of 451.96 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane is sourced from PubChem (CID 162114494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).