tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C20H29FN2O5S — CID 126505654

IUPACtert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29FN2O5S/c1-15-20(9-11-22(12-10-20)18(24)28-19(2,3)4)27-14-13-23(15)29(25,26)17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyYWECHYRXLCJCQA-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126505654) has the molecular formula C20H29FN2O5S and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126505654
Molecular FormulaC20H29FN2O5S
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Nametert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29FN2O5S/c1-15-20(9-11-22(12-10-20)18(24)28-19(2,3)4)27-14-13-23(15)29(25,26)17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyYWECHYRXLCJCQA-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.00
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-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126505654) is tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YWECHYRXLCJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O5S/c1-15-20(9-11-22(12-10-20)18(24)28-19(2,3)4)27-14-13-23(15)29(25,26)17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.00, 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-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126505654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).