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

C29H41F3N2O4 — CID 123513253

IUPACtert-butyl 6-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxymethyl]-2-azatricyclo[6.2.0.01,3]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(COCc3c(C4CCCCC4C(F)(F)F)noc3C3CC3)CC3CCC321
InChIInChI=1S/C29H41F3N2O4/c1-27(2,3)37-26(35)34-23-11-8-17(14-19-12-13-28(19,23)34)15-36-16-21-24(33-38-25(21)18-9-10-18)20-6-4-5-7-22(20)29(30,31)32/h17-20,22-23H,4-16H2,1-3H3
InChIKeyMCQZSILOBFECPP-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.47
Rot. Bonds6

About 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

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 (PubChem CID 123513253) has the molecular formula C29H41F3N2O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 6-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxymethyl]-2-azatricyclo[6.2.0.01,3]decane-2-carboxylate
PubChem CID123513253
Molecular FormulaC29H41F3N2O4
Molecular Weight538.65 g/mol
Exact Mass538.30
IUPAC Nametert-butyl 6-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxymethyl]-2-azatricyclo[6.2.0.01,3]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(COCc3c(C4CCCCC4C(F)(F)F)noc3C3CC3)CC3CCC321
InChIInChI=1S/C29H41F3N2O4/c1-27(2,3)37-26(35)34-23-11-8-17(14-19-12-13-28(19,23)34)15-36-16-21-24(33-38-25(21)18-9-10-18)20-6-4-5-7-22(20)29(30,31)32/h17-20,22-23H,4-16H2,1-3H3
InChIKeyMCQZSILOBFECPP-UHFFFAOYSA-N
XLogP7.47
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 3-((5-cyclopropyl-3-((trans)-2-(trifluoromethyl)cyclohexyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 86704411
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
tert-butyl (1R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonane-2-carboxylate
CID 153693395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CCC(COCc3c(C4CCCCC4C(F)(F)F)noc3C3CC3)CC3CCC321.
What is the InChIKey of 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?
The InChIKey is MCQZSILOBFECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N2O4/c1-27(2,3)37-26(35)34-23-11-8-17(14-19-12-13-28(19,23)34)15-36-16-21-24(33-38-25(21)18-9-10-18)20-6-4-5-7-22(20)29(30,31)32/h17-20,22-23H,4-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 538.65 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123513253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).