dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate

C14H16N2O4 — CID 101162357

IUPACdimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate
SMILESCOC(=O)C1=NN=C(C(=O)OC)[C@H]2[C@@H]1C2(C)C1(C)C=C1
InChIInChI=1S/C14H16N2O4/c1-13(5-6-13)14(2)7-8(14)10(12(18)20-4)16-15-9(7)11(17)19-3/h5-8H,1-4H3/t7-,8+,14?
InChIKeySJZPDNAOPUAOMG-SZIUVUDRSA-N
MW276.29 g/mol
LogP0.97
Rot. Bonds3

About dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate

dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate (PubChem CID 101162357) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate
PubChem CID101162357
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namedimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate
SMILESCOC(=O)C1=NN=C(C(=O)OC)[C@H]2[C@@H]1C2(C)C1(C)C=C1
InChIInChI=1S/C14H16N2O4/c1-13(5-6-13)14(2)7-8(14)10(12(18)20-4)16-15-9(7)11(17)19-3/h5-8H,1-4H3/t7-,8+,14?
InChIKeySJZPDNAOPUAOMG-SZIUVUDRSA-N
XLogP0.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate (CID 101162357) is dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate is COC(=O)C1=NN=C(C(=O)OC)[C@H]2[C@@H]1C2(C)C1(C)C=C1.
What is the InChIKey of dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate?
The InChIKey is SJZPDNAOPUAOMG-SZIUVUDRSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-13(5-6-13)14(2)7-8(14)10(12(18)20-4)16-15-9(7)11(17)19-3/h5-8H,1-4H3/t7-,8+,14?.
What are the key properties of dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate?
dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate is sourced from PubChem (CID 101162357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).