methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C14H16N2O4 — CID 718060

IUPACmethyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2NC(=O)N(C)[C@]1(C)Oc1ccccc12
InChIInChI=1S/C14H16N2O4/c1-14-10(12(17)19-3)11(15-13(18)16(14)2)8-6-4-5-7-9(8)20-14/h4-7,10-11H,1-3H3,(H,15,18)/t10-,11+,14-/m1/s1
InChIKeyXWOUIAVSRJHHKP-UHIISALHSA-N
MW276.29 g/mol
LogP1.28
Rot. Bonds1

About methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 718060) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID718060
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2NC(=O)N(C)[C@]1(C)Oc1ccccc12
InChIInChI=1S/C14H16N2O4/c1-14-10(12(17)19-3)11(15-13(18)16(14)2)8-6-4-5-7-9(8)20-14/h4-7,10-11H,1-3H3,(H,15,18)/t10-,11+,14-/m1/s1
InChIKeyXWOUIAVSRJHHKP-UHIISALHSA-N
XLogP1.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 106460803
ethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 5070550
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5225054
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
methyl 6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3461017
methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6953408
ethyl (1S,9R,13S)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 6591856
ethyl (1S,9S,13R)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 7125841
N-(4-chlorophenyl)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 53365222
ethyl (1R,9S,13S)-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98351434
ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 92694018

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 718060) is methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is COC(=O)[C@H]1[C@H]2NC(=O)N(C)[C@]1(C)Oc1ccccc12.
What is the InChIKey of methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is XWOUIAVSRJHHKP-UHIISALHSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14-10(12(17)19-3)11(15-13(18)16(14)2)8-6-4-5-7-9(8)20-14/h4-7,10-11H,1-3H3,(H,15,18)/t10-,11+,14-/m1/s1.
What are the key properties of methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 718060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).