[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15Cl2NO3 — CID 7458866

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2NO3/c17-11-5-12(18)7-13(6-11)19-15(20)8-22-16(21)14-4-9-1-2-10(14)3-9/h1-2,5-7,9-10,14H,3-4,8H2,(H,19,20)/t9-,10-,14-/m1/s1
InChIKeyATNXCJKEHGVYPT-GPCCPHFNSA-N
MW340.21 g/mol
LogP3.69
Rot. Bonds4

About [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 7458866) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID7458866
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2NO3/c17-11-5-12(18)7-13(6-11)19-15(20)8-22-16(21)14-4-9-1-2-10(14)3-9/h1-2,5-7,9-10,14H,3-4,8H2,(H,19,20)/t9-,10-,14-/m1/s1
InChIKeyATNXCJKEHGVYPT-GPCCPHFNSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556110
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99676056
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4023699
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23307153
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556782
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4177789
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7041397

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 7458866) is [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATNXCJKEHGVYPT-GPCCPHFNSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-11-5-12(18)7-13(6-11)19-15(20)8-22-16(21)14-4-9-1-2-10(14)3-9/h1-2,5-7,9-10,14H,3-4,8H2,(H,19,20)/t9-,10-,14-/m1/s1.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 7458866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).