tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H37F3N2O4 — CID 86704411

IUPACtert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OCc1c([C@@H]3CCCC[C@H]3C(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16?,17?,18?,19-,21-/m1/s1
InChIKeyBWEMHBKAOXSVPN-ZGMPIHSISA-N
MW498.59 g/mol
LogP6.84
Rot. Bonds5

About tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 86704411) has the molecular formula C26H37F3N2O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID86704411
Molecular FormulaC26H37F3N2O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Nametert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OCc1c([C@@H]3CCCC[C@H]3C(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16?,17?,18?,19-,21-/m1/s1
InChIKeyBWEMHBKAOXSVPN-ZGMPIHSISA-N
XLogP6.84
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

5-Cyclopropyl-4-(piperidin-4-yloxymethyl)-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
CID 67981278
Tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67983933
Tert-butyl 6-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxymethyl]-2-azatricyclo[6.2.0.01,3]decane-2-carboxylate
CID 123513253
3-[[5-Cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide
CID 123954216
tert-butyl (5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130283281
[(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
CID 139577281
[8-[(2-Methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
CID 152794803
[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
CID 153437847
Tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520506
Tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169227548
tert-butyl (1S,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174224217
tert-butyl (1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174228769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 86704411) is tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(OCc1c([C@@H]3CCCC[C@H]3C(F)(F)F)noc1C1CC1)C2.
What is the InChIKey of tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BWEMHBKAOXSVPN-ZGMPIHSISA-N. The full InChI is InChI=1S/C26H37F3N2O4/c1-25(2,3)34-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-35-23(20)15-8-9-15)19-6-4-5-7-21(19)26(27,28)29/h15-19,21H,4-14H2,1-3H3/t16?,17?,18?,19-,21-/m1/s1.
What are the key properties of tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 86704411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).