tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate

C18H26FNO3S — CID 52951553

IUPACtert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-15(21)4-8-20-9-6-18(7-10-20)16-13(5-11-22-18)12-14(19)24-16/h12H,4-11H2,1-3H3
InChIKeyWWYJMWRWOINTKH-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate

tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate (PubChem CID 52951553) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate
PubChem CID52951553
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-15(21)4-8-20-9-6-18(7-10-20)16-13(5-11-22-18)12-14(19)24-16/h12H,4-11H2,1-3H3
InChIKeyWWYJMWRWOINTKH-UHFFFAOYSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate (CID 52951553) is tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)OCCc1cc(F)sc12.
What is the InChIKey of tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate?
The InChIKey is WWYJMWRWOINTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-17(2,3)23-15(21)4-8-20-9-6-18(7-10-20)16-13(5-11-22-18)12-14(19)24-16/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate?
tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 52951553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).