methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H15NO4 — CID 18739756

IUPACmethyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)C2C=CC1N2C
InChIInChI=1S/C12H15NO4/c1-13-8-4-5-9(13)11(12(15)17-3)7(8)6-10(14)16-2/h4-6,8-9,11H,1-3H3/b7-6-
InChIKeyYNSIDIDANBTYET-SREVYHEPSA-N
MW237.25 g/mol
LogP0.13
Rot. Bonds2

About methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18739756) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18739756
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)C2C=CC1N2C
InChIInChI=1S/C12H15NO4/c1-13-8-4-5-9(13)11(12(15)17-3)7(8)6-10(14)16-2/h4-6,8-9,11H,1-3H3/b7-6-
InChIKeyYNSIDIDANBTYET-SREVYHEPSA-N
XLogP0.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 2-O-methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 22468056
7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 70157178
3-(2-Methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70157179
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
7-O-tert-butyl 2-O-methyl (1R,3E,4S)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 10947265
7-O-tert-butyl 2-O-methyl (1S,2S,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 15819018
7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 15819019
dimethyl (1S,2S,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 101151693
dimethyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 101151694
methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101151704
methyl (1S,2R,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101151705
dimethyl (1R,2S,3Z,4S)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 101159736

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18739756) is methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)/C=C1\C(C(=O)OC)C2C=CC1N2C.
What is the InChIKey of methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YNSIDIDANBTYET-SREVYHEPSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-8-4-5-9(13)11(12(15)17-3)7(8)6-10(14)16-2/h4-6,8-9,11H,1-3H3/b7-6-.
What are the key properties of methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(2-methoxy-2-oxoethylidene)-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18739756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).