ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate

C23H25Cl2NO4 — CID 154317202

IUPACethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)N1C(=O)CO[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO4/c1-3-6-19(23(28)29-4-2)26-20(27)14-30-22(16-7-5-8-18(25)13-16)21(26)15-9-11-17(24)12-10-15/h5,7-13,19,21-22H,3-4,6,14H2,1-2H3/t19-,21+,22-/m0/s1
InChIKeyCOAFHIPSTITXHZ-NNWRFLSQSA-N
MW450.36 g/mol
LogP5.37
Rot. Bonds7

About ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate

ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate (PubChem CID 154317202) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
PubChem CID154317202
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Nameethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)N1C(=O)CO[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO4/c1-3-6-19(23(28)29-4-2)26-20(27)14-30-22(16-7-5-8-18(25)13-16)21(26)15-9-11-17(24)12-10-15/h5,7-13,19,21-22H,3-4,6,14H2,1-2H3/t19-,21+,22-/m0/s1
InChIKeyCOAFHIPSTITXHZ-NNWRFLSQSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
ethyl 2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
CID 122684497
ethyl 2-[2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-4,4,4-trifluorobutanoate
CID 123692320
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxypentan-2-yl]morpholin-3-one
CID 90347762
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxypentan-2-yl)morpholin-3-one
CID 123534629
(2S)-2-[(2R,3S)-2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]-N,N-dimethylpentanamide
CID 90357899
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate?
The IUPAC name of ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate (CID 154317202) is ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate?
The canonical SMILES for ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate is CCC[C@@H](C(=O)OCC)N1C(=O)CO[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate?
The InChIKey is COAFHIPSTITXHZ-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-3-6-19(23(28)29-4-2)26-20(27)14-30-22(16-7-5-8-18(25)13-16)21(26)15-9-11-17(24)12-10-15/h5,7-13,19,21-22H,3-4,6,14H2,1-2H3/t19-,21+,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate?
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate has a molecular weight of 450.36 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate is sourced from PubChem (CID 154317202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).