7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C13H17NO6 — CID 58724221

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C13H17NO6/c1-13(2,3)20-12(19)14-6-4-5-7(14)9(11(17)18)8(6)10(15)16/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyJBCFSDHYVGJIQO-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.95
Rot. Bonds2

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 58724221) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID58724221
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C13H17NO6/c1-13(2,3)20-12(19)14-6-4-5-7(14)9(11(17)18)8(6)10(15)16/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyJBCFSDHYVGJIQO-UHFFFAOYSA-N
XLogP0.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 18931467
2-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 19364984
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095052
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095067
7-O-tert-butyl 2-O-methyl (1S,2S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 132493391
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 135181065
Dimethyl 2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497974
Dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497976
Dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497980
Diethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497989

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 58724221) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CC(C)(C)OC(=O)N1C2C=CC1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is JBCFSDHYVGJIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2,3)20-12(19)14-6-4-5-7(14)9(11(17)18)8(6)10(15)16/h4-9H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 58724221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).