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

C16H22ClNO4S — CID 134954110

IUPACtert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C16H22ClNO4S/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/h8,11,19H,4-7,9H2,1-3H3
InChIKeyQABMEOHNHQKHNQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.69
Rot. Bonds

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

tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 134954110) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID134954110
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Nametert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C16H22ClNO4S/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/h8,11,19H,4-7,9H2,1-3H3
InChIKeyQABMEOHNHQKHNQ-UHFFFAOYSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 134954110) is tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-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-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is QABMEOHNHQKHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/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/h8,11,19H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 134954110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).