tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate

C19H26FNO6S — CID 122605965

IUPACtert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OS(=O)(=O)F)ccc12
InChIInChI=1S/C19H26FNO6S/c1-18(2,3)26-17(22)6-9-21-10-7-19(8-11-21)13-25-16-12-14(4-5-15(16)19)27-28(20,23)24/h4-5,12H,6-11,13H2,1-3H3
InChIKeyATTJHTLYTYDSJM-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate

tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate (PubChem CID 122605965) has the molecular formula C19H26FNO6S and a molecular weight of 415.48 g/mol. Its IUPAC name is tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate
PubChem CID122605965
Molecular FormulaC19H26FNO6S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Nametert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OS(=O)(=O)F)ccc12
InChIInChI=1S/C19H26FNO6S/c1-18(2,3)26-17(22)6-9-21-10-7-19(8-11-21)13-25-16-12-14(4-5-15(16)19)27-28(20,23)24/h4-5,12H,6-11,13H2,1-3H3
InChIKeyATTJHTLYTYDSJM-UHFFFAOYSA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The IUPAC name of tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate (CID 122605965) is tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The canonical SMILES for tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OS(=O)(=O)F)ccc12.
What is the InChIKey of tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The InChIKey is ATTJHTLYTYDSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO6S/c1-18(2,3)26-17(22)6-9-21-10-7-19(8-11-21)13-25-16-12-14(4-5-15(16)19)27-28(20,23)24/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate has a molecular weight of 415.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 122605965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).