diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H19NO4 — CID 141497989

IUPACdiethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C2C=CC1N2C
InChIInChI=1S/C13H19NO4/c1-4-17-12(15)10-8-6-7-9(14(8)3)11(10)13(16)18-5-2/h6-11H,4-5H2,1-3H3
InChIKeyLDIOZTMIYRGDOH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.60
Rot. Bonds4

About diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497989) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497989
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namediethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C2C=CC1N2C
InChIInChI=1S/C13H19NO4/c1-4-17-12(15)10-8-6-7-9(14(8)3)11(10)13(16)18-5-2/h6-11H,4-5H2,1-3H3
InChIKeyLDIOZTMIYRGDOH-UHFFFAOYSA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
Methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980809
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980810
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254
Ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134992023
(3aS,4R,7aS)-4-(2-oxo-1,3-oxazolidin-3-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11402133
Ethyl 2-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 13735240
7-[(2-Methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 58724221
Dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270756
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
7-O-tert-butyl 2-O-methyl (1S,2S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 132493391
Dimethyl 1-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497969

Frequently Asked Questions

What is the IUPAC name of diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497989) is diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1C(C(=O)OCC)C2C=CC1N2C.
What is the InChIKey of diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is LDIOZTMIYRGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-17-12(15)10-8-6-7-9(14(8)3)11(10)13(16)18-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).