ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate

C19H23NO4 — CID 4728653

IUPACethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C19H23NO4/c1-4-24-15(21)12-5-7-14(8-6-12)20-17(23)19-10-9-13(11-19)18(2,3)16(19)22/h5-8,13H,4,9-11H2,1-3H3,(H,20,23)
InChIKeyHJAOYZJLDVUUMY-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate

ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (PubChem CID 4728653) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
PubChem CID4728653
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C19H23NO4/c1-4-24-15(21)12-5-7-14(8-6-12)20-17(23)19-10-9-13(11-19)18(2,3)16(19)22/h5-8,13H,4,9-11H2,1-3H3,(H,20,23)
InChIKeyHJAOYZJLDVUUMY-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 18834243
ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98137952
ethyl 4-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616304
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]benzoate
CID 63141450
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 1147522
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138048
ethyl 4-[(4-methoxypiperidine-4-carbonyl)amino]benzoate
CID 119672458

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (CID 4728653) is ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1.
What is the InChIKey of ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The InChIKey is HJAOYZJLDVUUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-24-15(21)12-5-7-14(8-6-12)20-17(23)19-10-9-13(11-19)18(2,3)16(19)22/h5-8,13H,4,9-11H2,1-3H3,(H,20,23).
What are the key properties of ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is sourced from PubChem (CID 4728653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).