methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate

C23H25Cl2NO5 — CID 86730792

IUPACmethyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
SMILESCC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO5/c1-3-18(13-27)26-21(14-7-9-16(24)10-8-14)22(15-5-4-6-17(25)11-15)31-19(23(26)29)12-20(28)30-2/h4-11,18-19,21-22,27H,3,12-13H2,1-2H3/t18-,19+,21+,22+/m0/s1
InChIKeyUBMPEBUTXMZYQH-YVNJGZBMSA-N
MW466.36 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate

methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate (PubChem CID 86730792) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
PubChem CID86730792
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Namemethyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
SMILESCC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO5/c1-3-18(13-27)26-21(14-7-9-16(24)10-8-14)22(15-5-4-6-17(25)11-15)31-19(23(26)29)12-20(28)30-2/h4-11,18-19,21-22,27H,3,12-13H2,1-2H3/t18-,19+,21+,22+/m0/s1
InChIKeyUBMPEBUTXMZYQH-YVNJGZBMSA-N
XLogP4.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
CID 123747226
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 123161026
methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
CID 90342692
methyl 2-[(5R,6R)-4-(1-benzylsulfanylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
CID 90342693
methyl 2-[(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730794
methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 90347773
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-methylpropyl)-3-oxomorpholin-2-yl]acetate
CID 86730762
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342416
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105638
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate (CID 86730792) is methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate is CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate?
The InChIKey is UBMPEBUTXMZYQH-YVNJGZBMSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-3-18(13-27)26-21(14-7-9-16(24)10-8-14)22(15-5-4-6-17(25)11-15)31-19(23(26)29)12-20(28)30-2/h4-11,18-19,21-22,27H,3,12-13H2,1-2H3/t18-,19+,21+,22+/m0/s1.
What are the key properties of methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate?
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 466.36 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 86730792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).