methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate

C16H19N3O8 — CID 145333604

IUPACmethyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OC(=O)Oc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O
InChIInChI=1S/C16H19N3O8/c1-16(2,14(22)24-3)27-15(23)26-12-9(20)4-5-19-11(12)13(21)18-6-7-25-8-10(18)17-19/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyQMKTZUQIHBOICL-JTQLQIEISA-N
MW381.34 g/mol
LogP-0.33
Rot. Bonds3

About methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate

methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate (PubChem CID 145333604) has the molecular formula C16H19N3O8 and a molecular weight of 381.34 g/mol. Its IUPAC name is methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
PubChem CID145333604
Molecular FormulaC16H19N3O8
Molecular Weight381.34 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OC(=O)Oc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O
InChIInChI=1S/C16H19N3O8/c1-16(2,14(22)24-3)27-15(23)26-12-9(20)4-5-19-11(12)13(21)18-6-7-25-8-10(18)17-19/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyQMKTZUQIHBOICL-JTQLQIEISA-N
XLogP-0.33
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate (CID 145333604) is methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate is COC(=O)C(C)(C)OC(=O)Oc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O.
What is the InChIKey of methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate?
The InChIKey is QMKTZUQIHBOICL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O8/c1-16(2,14(22)24-3)27-15(23)26-12-9(20)4-5-19-11(12)13(21)18-6-7-25-8-10(18)17-19/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate?
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate has a molecular weight of 381.34 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate is sourced from PubChem (CID 145333604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).