tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C21H31FN2O5S — CID 126502776

IUPACtert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCCC1CN(S(=O)(=O)c2ccc(F)cc2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H31FN2O5S/c1-5-17-14-24(30(26,27)18-8-6-16(22)7-9-18)15-21(28-17)10-12-23(13-11-21)19(25)29-20(2,3)4/h6-9,17H,5,10-15H2,1-4H3
InChIKeyMISPJRKJWHKRFE-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502776) has the molecular formula C21H31FN2O5S and a molecular weight of 442.55 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502776
Molecular FormulaC21H31FN2O5S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Nametert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCCC1CN(S(=O)(=O)c2ccc(F)cc2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H31FN2O5S/c1-5-17-14-24(30(26,27)18-8-6-16(22)7-9-18)15-21(28-17)10-12-23(13-11-21)19(25)29-20(2,3)4/h6-9,17H,5,10-15H2,1-4H3
InChIKeyMISPJRKJWHKRFE-UHFFFAOYSA-N
XLogP3.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502776) is tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CCC1CN(S(=O)(=O)c2ccc(F)cc2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is MISPJRKJWHKRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O5S/c1-5-17-14-24(30(26,27)18-8-6-16(22)7-9-18)15-21(28-17)10-12-23(13-11-21)19(25)29-20(2,3)4/h6-9,17H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).