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

C23H23Cl2NO4 — CID 90371973

IUPACethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
SMILESCCOC(=O)[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO4/c1-2-29-23(28)21(15-6-7-15)26-19(27)13-30-22(16-4-3-5-18(25)12-16)20(26)14-8-10-17(24)11-9-14/h3-5,8-12,15,20-22H,2,6-7,13H2,1H3/t20-,21-,22+/m0/s1
InChIKeyATLDIANZQWUUGU-FDFHNCONSA-N
MW448.35 g/mol
LogP4.98
Rot. Bonds6

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

ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate (PubChem CID 90371973) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
PubChem CID90371973
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Nameethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
SMILESCCOC(=O)[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO4/c1-2-29-23(28)21(15-6-7-15)26-19(27)13-30-22(16-4-3-5-18(25)12-16)20(26)14-8-10-17(24)11-9-14/h3-5,8-12,15,20-22H,2,6-7,13H2,1H3/t20-,21-,22+/m0/s1
InChIKeyATLDIANZQWUUGU-FDFHNCONSA-N
XLogP4.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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 (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
CID 154317202
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 (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
CID 90372155
(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
S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
CID 89490606
[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
CID 89490596
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The IUPAC name of ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate (CID 90371973) is ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate.
What is the SMILES notation for ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The canonical SMILES for ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate is CCOC(=O)[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The InChIKey is ATLDIANZQWUUGU-FDFHNCONSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c1-2-29-23(28)21(15-6-7-15)26-19(27)13-30-22(16-4-3-5-18(25)12-16)20(26)14-8-10-17(24)11-9-14/h3-5,8-12,15,20-22H,2,6-7,13H2,1H3/t20-,21-,22+/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate has a molecular weight of 448.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate is sourced from PubChem (CID 90371973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).