dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C12H17NO4 — CID 141497980

IUPACdimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C)(C1C(=O)OC)N2C
InChIInChI=1S/C12H17NO4/c1-12-6-5-7(13(12)2)8(10(14)16-3)9(12)11(15)17-4/h5-9H,1-4H3
InChIKeyVLOMRUHQRJRESI-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.21
Rot. Bonds2

About dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497980) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497980
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C)(C1C(=O)OC)N2C
InChIInChI=1S/C12H17NO4/c1-12-6-5-7(13(12)2)8(10(14)16-3)9(12)11(15)17-4/h5-9H,1-4H3
InChIKeyVLOMRUHQRJRESI-UHFFFAOYSA-N
XLogP0.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.21
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

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
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
Dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497972
Dimethyl 2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497974
Dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497975

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497980) is dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(C)(C1C(=O)OC)N2C.
What is the InChIKey of dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is VLOMRUHQRJRESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12-6-5-7(13(12)2)8(10(14)16-3)9(12)11(15)17-4/h5-9H,1-4H3.
What are the key properties of dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).