3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H21NO6 — CID 70157179

IUPAC3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C=C1C(C(=O)O)C2C=CC1(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-15(2,3)23-14(21)17-10-6-7-16(17,4)9(8-11(18)22-5)12(10)13(19)20/h6-8,10,12H,1-5H3,(H,19,20)
InChIKeyKWURBEDPRUWUNO-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.73
Rot. Bonds2

About 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70157179) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70157179
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C=C1C(C(=O)O)C2C=CC1(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-15(2,3)23-14(21)17-10-6-7-16(17,4)9(8-11(18)22-5)12(10)13(19)20/h6-8,10,12H,1-5H3,(H,19,20)
InChIKeyKWURBEDPRUWUNO-UHFFFAOYSA-N
XLogP1.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 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) is 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)C=C1C(C(=O)O)C2C=CC1(C)N2C(=O)OC(C)(C)C.
What is the InChIKey of 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KWURBEDPRUWUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-15(2,3)23-14(21)17-10-6-7-16(17,4)9(8-11(18)22-5)12(10)13(19)20/h6-8,10,12H,1-5H3,(H,19,20).
What are the key properties of 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethylidene)-4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70157179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).