ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate

C16H20ClNO4 — CID 139647180

IUPACethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(c2cccc(Cl)c2)OCC1=O
InChIInChI=1S/C16H20ClNO4/c1-3-13(16(20)21-4-2)18-9-14(22-10-15(18)19)11-6-5-7-12(17)8-11/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyNQLFGCLUESIDEX-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate

ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate (PubChem CID 139647180) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
PubChem CID139647180
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
SMILESCCOC(=O)C(CC)N1CC(c2cccc(Cl)c2)OCC1=O
InChIInChI=1S/C16H20ClNO4/c1-3-13(16(20)21-4-2)18-9-14(22-10-15(18)19)11-6-5-7-12(17)8-11/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyNQLFGCLUESIDEX-UHFFFAOYSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(2R)-2-(3-chlorophenyl)-5-oxomorpholin-4-yl]propanoate
CID 139647185
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)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
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
2-[5-(3-chlorophenyl)-2-oxopiperidin-1-yl]butanamide;2-(2-oxo-5-thiophen-3-ylpiperidin-1-yl)butanamide
CID 146368152
(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
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate?
The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate (CID 139647180) is ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate?
The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate is CCOC(=O)C(CC)N1CC(c2cccc(Cl)c2)OCC1=O.
What is the InChIKey of ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate?
The InChIKey is NQLFGCLUESIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-3-13(16(20)21-4-2)18-9-14(22-10-15(18)19)11-6-5-7-12(17)8-11/h5-8,13-14H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate?
ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate has a molecular weight of 325.79 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorophenyl)-5-oxomorpholin-4-yl]butanoate is sourced from PubChem (CID 139647180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).