tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H32FN3O6S — CID 58414647

IUPACtert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FN3O6S/c1-15-23(34-18-11-16-5-6-17(12-18)30(16)25(31)36-26(2,3)4)28-14-29-24(15)35-22-10-9-20(13-21(22)27)37(32,33)19-7-8-19/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3
InChIKeyVEDDQWRZLVMYKU-UHFFFAOYSA-N
MW533.62 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414647) has the molecular formula C26H32FN3O6S and a molecular weight of 533.62 g/mol. Its IUPAC name is tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58414647
Molecular FormulaC26H32FN3O6S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC Nametert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FN3O6S/c1-15-23(34-18-11-16-5-6-17(12-18)30(16)25(31)36-26(2,3)4)28-14-29-24(15)35-22-10-9-20(13-21(22)27)37(32,33)19-7-8-19/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3
InChIKeyVEDDQWRZLVMYKU-UHFFFAOYSA-N
XLogP4.96
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415030
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160918657
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71243156
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415143
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 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 157286998
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414647) is tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VEDDQWRZLVMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O6S/c1-15-23(34-18-11-16-5-6-17(12-18)30(16)25(31)36-26(2,3)4)28-14-29-24(15)35-22-10-9-20(13-21(22)27)37(32,33)19-7-8-19/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 533.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).