tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H27FN2O5S — CID 126502763

IUPACtert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H27FN2O5S/c1-18(2,3)27-17(23)21-10-8-19(9-11-21)14-22(12-13-26-19)28(24,25)16-6-4-15(20)5-7-16/h4-7H,8-14H2,1-3H3
InChIKeyTVGYHQMRPPNVGU-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502763) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502763
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H27FN2O5S/c1-18(2,3)27-17(23)21-10-8-19(9-11-21)14-22(12-13-26-19)28(24,25)16-6-4-15(20)5-7-16/h4-7H,8-14H2,1-3H3
InChIKeyTVGYHQMRPPNVGU-UHFFFAOYSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502763) is tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is TVGYHQMRPPNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-18(2,3)27-17(23)21-10-8-19(9-11-21)14-22(12-13-26-19)28(24,25)16-6-4-15(20)5-7-16/h4-7H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).