[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H24ClNO4 — CID 7187272

IUPAC[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-12(13-5-7-17(21)8-6-13)22-18(23)11-26-20(25)16-9-14-3-2-4-15(10-16)19(14)24/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,23)/t12-,14-,15+,16?/m1/s1
InChIKeyZUWGXOLHYILTIY-SLHHOWHOSA-N
MW377.87 g/mol
LogP3.46
Rot. Bonds5

About [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187272) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187272
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-12(13-5-7-17(21)8-6-13)22-18(23)11-26-20(25)16-9-14-3-2-4-15(10-16)19(14)24/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,23)/t12-,14-,15+,16?/m1/s1
InChIKeyZUWGXOLHYILTIY-SLHHOWHOSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42978790
[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-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847962
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
[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-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
N-[1-(4-chlorophenyl)ethyl]-2-[cycloheptyl(methyl)amino]acetamide
CID 55469245
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187063
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187272) is [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is C[C@@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZUWGXOLHYILTIY-SLHHOWHOSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-12(13-5-7-17(21)8-6-13)22-18(23)11-26-20(25)16-9-14-3-2-4-15(10-16)19(14)24/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,23)/t12-,14-,15+,16?/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).