[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H23Cl2NO4 — CID 42978790

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO4/c1-11(16-6-5-15(21)9-17(16)22)23-18(24)10-27-20(26)14-7-12-3-2-4-13(8-14)19(12)25/h5-6,9,11-14H,2-4,7-8,10H2,1H3,(H,23,24)
InChIKeyOINPWDVNTINOCO-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.11
Rot. Bonds5

About [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 42978790) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID42978790
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO4/c1-11(16-6-5-15(21)9-17(16)22)23-18(24)10-27-20(26)14-7-12-3-2-4-13(8-14)19(12)25/h5-6,9,11-14H,2-4,7-8,10H2,1H3,(H,23,24)
InChIKeyOINPWDVNTINOCO-UHFFFAOYSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187272
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937592
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937572
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8848063
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317863
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672062
2-[cyclopropyl(methyl)amino]-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 42956358
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187031
ethyl (3R)-1-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532308

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 42978790) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OINPWDVNTINOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4/c1-11(16-6-5-15(21)9-17(16)22)23-18(24)10-27-20(26)14-7-12-3-2-4-13(8-14)19(12)25/h5-6,9,11-14H,2-4,7-8,10H2,1H3,(H,23,24).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 412.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 42978790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).