tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H29F2NO5S — CID 56960837

IUPACtert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc1F)C2
InChIInChI=1S/C25H29F2NO5S/c1-25(2,3)33-24(29)28-17-7-8-18(28)14-19(13-17)32-23-21(26)11-16(12-22(23)27)15-5-9-20(10-6-15)34(4,30)31/h5-6,9-12,17-19H,7-8,13-14H2,1-4H3
InChIKeyOOSXAXZLQQCCOL-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 56960837) has the molecular formula C25H29F2NO5S and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID56960837
Molecular FormulaC25H29F2NO5S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Nametert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc1F)C2
InChIInChI=1S/C25H29F2NO5S/c1-25(2,3)33-24(29)28-17-7-8-18(28)14-19(13-17)32-23-21(26)11-16(12-22(23)27)15-5-9-20(10-6-15)34(4,30)31/h5-6,9-12,17-19H,7-8,13-14H2,1-4H3
InChIKeyOOSXAXZLQQCCOL-UHFFFAOYSA-N
XLogP5.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-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-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane
CID 159892604
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 56960837) is tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Oc1c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc1F)C2.
What is the InChIKey of tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OOSXAXZLQQCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO5S/c1-25(2,3)33-24(29)28-17-7-8-18(28)14-19(13-17)32-23-21(26)11-16(12-22(23)27)15-5-9-20(10-6-15)34(4,30)31/h5-6,9-12,17-19H,7-8,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 56960837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).