tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

C20H28FN3O6S — CID 90790786

IUPACtert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(C=C(c3ccc(CNS(C)(=O)=O)c(F)c3)NO2)CC1
InChIInChI=1S/C20H28FN3O6S/c1-19(2,3)28-18(25)29-24-9-7-20(8-10-24)12-17(23-30-20)14-5-6-15(16(21)11-14)13-22-31(4,26)27/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyUBFVAHXYYZIOSE-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate

tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (PubChem CID 90790786) has the molecular formula C20H28FN3O6S and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
PubChem CID90790786
Molecular FormulaC20H28FN3O6S
Molecular Weight457.52 g/mol
Exact Mass457.17
IUPAC Nametert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(C=C(c3ccc(CNS(C)(=O)=O)c(F)c3)NO2)CC1
InChIInChI=1S/C20H28FN3O6S/c1-19(2,3)28-18(25)29-24-9-7-20(8-10-24)12-17(23-30-20)14-5-6-15(16(21)11-14)13-22-31(4,26)27/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyUBFVAHXYYZIOSE-UHFFFAOYSA-N
XLogP2.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate
CID 69278108
Tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91337093
Tert-butyl [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91069369
Tert-butyl (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) carbonate
CID 91265737

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The IUPAC name of tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate (CID 90790786) is tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The canonical SMILES for tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is CC(C)(C)OC(=O)ON1CCC2(C=C(c3ccc(CNS(C)(=O)=O)c(F)c3)NO2)CC1.
What is the InChIKey of tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
The InChIKey is UBFVAHXYYZIOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O6S/c1-19(2,3)28-18(25)29-24-9-7-20(8-10-24)12-17(23-30-20)14-5-6-15(16(21)11-14)13-22-31(4,26)27/h5-6,11-12,22-23H,7-10,13H2,1-4H3.
What are the key properties of tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate?
tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate has a molecular weight of 457.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate is sourced from PubChem (CID 90790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).