tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate

C16H20ClNO4S — CID 67167793

IUPACtert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClNO4S/c1-15(2,3)22-14(20)18-6-4-16(5-7-18)13-10(8-12(17)23-13)11(19)9-21-16/h8H,4-7,9H2,1-3H3
InChIKeyWWOBSAGUWADOLZ-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.84
Rot. Bonds

About tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate

tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate (PubChem CID 67167793) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
PubChem CID67167793
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Nametert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClNO4S/c1-15(2,3)22-14(20)18-6-4-16(5-7-18)13-10(8-12(17)23-13)11(19)9-21-16/h8H,4-7,9H2,1-3H3
InChIKeyWWOBSAGUWADOLZ-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The IUPAC name of tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate (CID 67167793) is tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate.
What is the SMILES notation for tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The canonical SMILES for tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCC(=O)c1cc(Cl)sc12.
What is the InChIKey of tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The InChIKey is WWOBSAGUWADOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-15(2,3)22-14(20)18-6-4-16(5-7-18)13-10(8-12(17)23-13)11(19)9-21-16/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
tert-butyl 2'-chloro-4'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate has a molecular weight of 357.86 g/mol, XLogP of 3.84, 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'-oxospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate is sourced from PubChem (CID 67167793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).