ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate

C19H24N2O3 — CID 23309396

IUPACethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-5-24-17(23)12-6-8-13(9-7-12)20-21-15-14-10-11-19(4,16(15)22)18(14,2)3/h6-9,14,20H,5,10-11H2,1-4H3/b21-15-/t14-,19-/m0/s1
InChIKeyPAIXKHTZKKSTDO-OGWWAMCBSA-N
MW328.41 g/mol
LogP3.66
Rot. Bonds4

About ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate

ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate (PubChem CID 23309396) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
PubChem CID23309396
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-5-24-17(23)12-6-8-13(9-7-12)20-21-15-14-10-11-19(4,16(15)22)18(14,2)3/h6-9,14,20H,5,10-11H2,1-4H3/b21-15-/t14-,19-/m0/s1
InChIKeyPAIXKHTZKKSTDO-OGWWAMCBSA-N
XLogP3.66
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
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1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 7073857
ethyl 4-[(7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
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ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 4728653
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
ethyl 4-[[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971338
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate?
The IUPAC name of ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate (CID 23309396) is ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate.
What is the SMILES notation for ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate?
The canonical SMILES for ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate is CCOC(=O)c1ccc(N/N=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate?
The InChIKey is PAIXKHTZKKSTDO-OGWWAMCBSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-24-17(23)12-6-8-13(9-7-12)20-21-15-14-10-11-19(4,16(15)22)18(14,2)3/h6-9,14,20H,5,10-11H2,1-4H3/b21-15-/t14-,19-/m0/s1.
What are the key properties of ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate?
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate has a molecular weight of 328.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate is sourced from PubChem (CID 23309396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).