tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride

C41H51Cl2F3N4O9 — CID 157329719

IUPACtert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride
SMILESC.C.COC(=O)C(=O)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c3c(ccn3CCN(C(=O)OC(C)(C)C)C2)c1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C20H21F3N2O5.C17H22N2O2.C2Cl2O2.2CH4/c1-19(2,3)30-18(28)25-6-5-24-10-14(16(26)17(27)29-4)13-8-12(20(21,22)23)7-11(9-25)15(13)24;1-12-9-13-5-6-18-7-8-19(11-14(10-12)15(13)18)16(20)21-17(2,3)4;3-1(5)2(4)6;;/h7-8,10H,5-6,9H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;;2*1H4
InChIKeyBFDLFINOHLZJTA-UHFFFAOYSA-N
MW871.78 g/mol
LogP9.26
Rot. Bonds3

About tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride

tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride (PubChem CID 157329719) has the molecular formula C41H51Cl2F3N4O9 and a molecular weight of 871.78 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride
PubChem CID157329719
Molecular FormulaC41H51Cl2F3N4O9
Molecular Weight871.78 g/mol
Exact Mass870.30
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride
SMILESC.C.COC(=O)C(=O)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c3c(ccn3CCN(C(=O)OC(C)(C)C)C2)c1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C20H21F3N2O5.C17H22N2O2.C2Cl2O2.2CH4/c1-19(2,3)30-18(28)25-6-5-24-10-14(16(26)17(27)29-4)13-8-12(20(21,22)23)7-11(9-25)15(13)24;1-12-9-13-5-6-18-7-8-19(11-14(10-12)15(13)18)16(20)21-17(2,3)4;3-1(5)2(4)6;;/h7-8,10H,5-6,9H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;;2*1H4
InChIKeyBFDLFINOHLZJTA-UHFFFAOYSA-N
XLogP9.26
TPSA146.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.78
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride (CID 157329719) is tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride is C.C.COC(=O)C(=O)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)OC(C)(C)C)CC2.Cc1cc2c3c(ccn3CCN(C(=O)OC(C)(C)C)C2)c1.O=C(Cl)C(=O)Cl.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride?
The InChIKey is BFDLFINOHLZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5.C17H22N2O2.C2Cl2O2.2CH4/c1-19(2,3)30-18(28)25-6-5-24-10-14(16(26)17(27)29-4)13-8-12(20(21,22)23)7-11(9-25)15(13)24;1-12-9-13-5-6-18-7-8-19(11-14(10-12)15(13)18)16(20)21-17(2,3)4;3-1(5)2(4)6;;/h7-8,10H,5-6,9H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;;2*1H4.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride?
tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride has a molecular weight of 871.78 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methane;oxalyl dichloride is sourced from PubChem (CID 157329719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).