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

C20H24ClNO4 — CID 50937572

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c21-17-6-4-13(5-7-17)8-9-22-18(23)12-26-20(25)16-10-14-2-1-3-15(11-16)19(14)24/h4-7,14-16H,1-3,8-12H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyVBADIXWJNKCHDY-HUUCEWRRSA-N
MW377.87 g/mol
LogP2.94
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50937572) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50937572
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c21-17-6-4-13(5-7-17)8-9-22-18(23)12-26-20(25)16-10-14-2-1-3-15(11-16)19(14)24/h4-7,14-16H,1-3,8-12H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyVBADIXWJNKCHDY-HUUCEWRRSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847962
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937592
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187272
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42978790
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187047
[2-oxo-2-(propylcarbamoylamino)ethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98249786
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937643
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2376869
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066189
(1R,5R)-9-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 98405028

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50937572) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VBADIXWJNKCHDY-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H24ClNO4/c21-17-6-4-13(5-7-17)8-9-22-18(23)12-26-20(25)16-10-14-2-1-3-15(11-16)19(14)24/h4-7,14-16H,1-3,8-12H2,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50937572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).