methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

C14H16N2O3S — CID 802441

IUPACmethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIInChI=1S/C14H16N2O3S/c1-14(2)5-9-7(6-19-14)4-8-10(15)11(13(17)18-3)20-12(8)16-9/h4H,5-6,15H2,1-3H3
InChIKeyFJXQDALEFGWTSH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.52
Rot. Bonds1

About methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (PubChem CID 802441) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
PubChem CID802441
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIInChI=1S/C14H16N2O3S/c1-14(2)5-9-7(6-19-14)4-8-10(15)11(13(17)18-3)20-12(8)16-9/h4H,5-6,15H2,1-3H3
InChIKeyFJXQDALEFGWTSH-UHFFFAOYSA-N
XLogP2.52
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The IUPAC name of methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (CID 802441) is methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.
What is the SMILES notation for methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The canonical SMILES for methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3.
What is the InChIKey of methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The InChIKey is FJXQDALEFGWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2)5-9-7(6-19-14)4-8-10(15)11(13(17)18-3)20-12(8)16-9/h4H,5-6,15H2,1-3H3.
What are the key properties of methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is sourced from PubChem (CID 802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).