tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

C16H21ClFNO3S — CID 169139003

IUPACtert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)c1cc(Cl)sc12
InChIInChI=1S/C16H21ClFNO3S/c1-15(2,3)22-14(20)19-6-4-16(5-7-19)13-10(8-12(17)23-13)11(18)9-21-16/h8,11H,4-7,9H2,1-3H3
InChIKeyLCGVBIQZWJAXRX-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.67
Rot. Bonds

About tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 169139003) has the molecular formula C16H21ClFNO3S and a molecular weight of 361.87 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID169139003
Molecular FormulaC16H21ClFNO3S
Molecular Weight361.87 g/mol
Exact Mass361.09
IUPAC Nametert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)c1cc(Cl)sc12
InChIInChI=1S/C16H21ClFNO3S/c1-15(2,3)22-14(20)19-6-4-16(5-7-19)13-10(8-12(17)23-13)11(18)9-21-16/h8,11H,4-7,9H2,1-3H3
InChIKeyLCGVBIQZWJAXRX-UHFFFAOYSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

1'-[2-[(2-Chlorophenyl)methyl]-3-fluoropropyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 60154196
1'-[2-[(2-Chlorophenyl)methyl]-3-methoxypropyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 60154197
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 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate
CID 52951553
Tert-butyl 2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 67167649
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67167944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 169139003) is tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)c1cc(Cl)sc12.
What is the InChIKey of tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is LCGVBIQZWJAXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3S/c1-15(2,3)22-14(20)19-6-4-16(5-7-19)13-10(8-12(17)23-13)11(18)9-21-16/h8,11H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169139003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).