tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

C18H25FN2O5S — CID 58245204

IUPACtert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-17(2,3)26-16(22)20-10-8-18(9-11-20)21(12-13-25-18)27(23,24)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyGGUVSVJXBINOGP-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58245204) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58245204
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Nametert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-17(2,3)26-16(22)20-10-8-18(9-11-20)21(12-13-25-18)27(23,24)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyGGUVSVJXBINOGP-UHFFFAOYSA-N
XLogP2.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.57
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-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 58245204) is tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GGUVSVJXBINOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-17(2,3)26-16(22)20-10-8-18(9-11-20)21(12-13-25-18)27(23,24)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.57, 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-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58245204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).