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

C20H28FN3O5S — CID 91337093

IUPACtert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(CNS(C)(=O)=O)c(F)c3)NO2)CC1
InChIInChI=1S/C20H28FN3O5S/c1-19(2,3)28-18(25)24-9-7-20(8-10-24)12-17(23-29-20)14-5-6-15(16(21)11-14)13-22-30(4,26)27/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyNXRTVFDRRBOXCE-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.52
Rot. Bonds4

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

tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91337093) has the molecular formula C20H28FN3O5S and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91337093
Molecular FormulaC20H28FN3O5S
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(CNS(C)(=O)=O)c(F)c3)NO2)CC1
InChIInChI=1S/C20H28FN3O5S/c1-19(2,3)28-18(25)24-9-7-20(8-10-24)12-17(23-29-20)14-5-6-15(16(21)11-14)13-22-30(4,26)27/h5-6,11-12,22-23H,7-10,13H2,1-4H3
InChIKeyNXRTVFDRRBOXCE-UHFFFAOYSA-N
XLogP2.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91350918
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
3-(4-tert-butylphenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90799149
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
3-(4-tert-butylphenyl)-N-(2-ethylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90997026
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
3-(4-tert-butylphenyl)-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91269076
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 3-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]piperidine-1-carboxylate
CID 91517612
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081526

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-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91337093) is tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(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-ene-8-carboxylate?
The InChIKey is NXRTVFDRRBOXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O5S/c1-19(2,3)28-18(25)24-9-7-20(8-10-24)12-17(23-29-20)14-5-6-15(16(21)11-14)13-22-30(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-ene-8-carboxylate?
tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-ene-8-carboxylate is sourced from PubChem (CID 91337093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).