(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C20H28N2O4 — CID 11302864

IUPAC(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C20H28N2O4/c1-17(2)11-5-7-19(17,15(23)24)13(9-11)21-22-14-10-12-6-8-20(14,16(25)26)18(12,3)4/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)/b21-13+,22-14+/t11-,12-,19+,20+/m1/s1
InChIKeyLRKSMRDFDQPWSU-ZMMSKTQCSA-N
MW360.45 g/mol
LogP3.61
Rot. Bonds3

About (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 11302864) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID11302864
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C20H28N2O4/c1-17(2)11-5-7-19(17,15(23)24)13(9-11)21-22-14-10-12-6-8-20(14,16(25)26)18(12,3)4/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)/b21-13+,22-14+/t11-,12-,19+,20+/m1/s1
InChIKeyLRKSMRDFDQPWSU-ZMMSKTQCSA-N
XLogP3.61
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 11302864) is (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2.
What is the InChIKey of (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is LRKSMRDFDQPWSU-ZMMSKTQCSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-17(2)11-5-7-19(17,15(23)24)13(9-11)21-22-14-10-12-6-8-20(14,16(25)26)18(12,3)4/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)/b21-13+,22-14+/t11-,12-,19+,20+/m1/s1.
What are the key properties of (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R)-2-[(E)-[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 11302864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).