dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C13H15NO6 — CID 101151694

IUPACdimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC
InChIInChI=1S/C13H15NO6/c1-18-10(15)6-7-8-4-5-9(11(7)12(16)19-2)14(8)13(17)20-3/h4-6,8-9,11H,1-3H3/b7-6+/t8-,9+,11-/m1/s1
InChIKeyINAGFAVBPODLPW-CIDSBRJFSA-N
MW281.26 g/mol
LogP0.26
Rot. Bonds2

About dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 101151694) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID101151694
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namedimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC
InChIInChI=1S/C13H15NO6/c1-18-10(15)6-7-8-4-5-9(11(7)12(16)19-2)14(8)13(17)20-3/h4-6,8-9,11H,1-3H3/b7-6+/t8-,9+,11-/m1/s1
InChIKeyINAGFAVBPODLPW-CIDSBRJFSA-N
XLogP0.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 101151694) is dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is INAGFAVBPODLPW-CIDSBRJFSA-N. The full InChI is InChI=1S/C13H15NO6/c1-18-10(15)6-7-8-4-5-9(11(7)12(16)19-2)14(8)13(17)20-3/h4-6,8-9,11H,1-3H3/b7-6+/t8-,9+,11-/m1/s1.
What are the key properties of dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 281.26 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 101151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).