ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate

C16H22N2O7 — CID 54086882

IUPACethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=COC(OC(=O)NC)C2C1CC1OC12C
InChIInChI=1S/C16H22N2O7/c1-4-22-11(19)6-18-13(20)9-7-23-14(24-15(21)17-3)12-8(9)5-10-16(12,2)25-10/h7-8,10,12,14H,4-6H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyMRCSGWPWZOPEFN-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.06
Rot. Bonds5

About ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate

ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate (PubChem CID 54086882) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate
PubChem CID54086882
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Nameethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=COC(OC(=O)NC)C2C1CC1OC12C
InChIInChI=1S/C16H22N2O7/c1-4-22-11(19)6-18-13(20)9-7-23-14(24-15(21)17-3)12-8(9)5-10-16(12,2)25-10/h7-8,10,12,14H,4-6H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyMRCSGWPWZOPEFN-UHFFFAOYSA-N
XLogP0.06
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate (CID 54086882) is ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=COC(OC(=O)NC)C2C1CC1OC12C.
What is the InChIKey of ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate?
The InChIKey is MRCSGWPWZOPEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-4-22-11(19)6-18-13(20)9-7-23-14(24-15(21)17-3)12-8(9)5-10-16(12,2)25-10/h7-8,10,12,14H,4-6H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate?
ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate has a molecular weight of 354.36 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carbonyl]amino]acetate is sourced from PubChem (CID 54086882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).