[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H15Cl2NO5 — CID 11936254

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO5/c18-8-1-2-11(10(19)5-8)20-13(21)6-24-16(22)14-7-3-9-12(4-7)25-17(23)15(9)14/h1-2,5,7,9,12,14-15H,3-4,6H2,(H,20,21)/t7-,9+,12-,14-,15+/m1/s1
InChIKeyKSVXGXKXNQXGLT-FKFWPICOSA-N
MW384.22 g/mol
LogP2.67
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 11936254) has the molecular formula C17H15Cl2NO5 and a molecular weight of 384.22 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID11936254
Molecular FormulaC17H15Cl2NO5
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO5/c18-8-1-2-11(10(19)5-8)20-13(21)6-24-16(22)14-7-3-9-12(4-7)25-17(23)15(9)14/h1-2,5,7,9,12,14-15H,3-4,6H2,(H,20,21)/t7-,9+,12-,14-,15+/m1/s1
InChIKeyKSVXGXKXNQXGLT-FKFWPICOSA-N
XLogP2.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164215
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164226
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903576
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903575
[2-(2,3-dimethylanilino)-2-oxoethyl] (1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 51890912
[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903596
[2-(4-methylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125701
[2-(2,6-dimethylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125687
[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7424489
[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
[2-(3-methoxyanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124716732
[2-(3-methoxyanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 6494136

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 11936254) is [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KSVXGXKXNQXGLT-FKFWPICOSA-N. The full InChI is InChI=1S/C17H15Cl2NO5/c18-8-1-2-11(10(19)5-8)20-13(21)6-24-16(22)14-7-3-9-12(4-7)25-17(23)15(9)14/h1-2,5,7,9,12,14-15H,3-4,6H2,(H,20,21)/t7-,9+,12-,14-,15+/m1/s1.
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 384.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 11936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).