methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate

C26H31Cl2NO5 — CID 76834545

IUPACmethyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCCC(C(O)CO)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5/c1-4-21(22(31)15-30)29-24(16-8-10-18(27)11-9-16)20(17-6-5-7-19(28)12-17)13-26(2,25(29)33)14-23(32)34-3/h5-12,20-22,24,30-31H,4,13-15H2,1-3H3
InChIKeyZESJYYNVYUPKBF-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.75
Rot. Bonds8

About methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate

methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 76834545) has the molecular formula C26H31Cl2NO5 and a molecular weight of 508.44 g/mol. Its IUPAC name is methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
PubChem CID76834545
Molecular FormulaC26H31Cl2NO5
Molecular Weight508.44 g/mol
Exact Mass507.16
IUPAC Namemethyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCCC(C(O)CO)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5/c1-4-21(22(31)15-30)29-24(16-8-10-18(27)11-9-16)20(17-6-5-7-19(28)12-17)13-26(2,25(29)33)14-23(32)34-3/h5-12,20-22,24,30-31H,4,13-15H2,1-3H3
InChIKeyZESJYYNVYUPKBF-UHFFFAOYSA-N
XLogP4.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 70644701
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412000
methyl 2-[(3R,6S)-1-[(2S)-1-aminobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 169323092
methyl 2-[1-(1-aminobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834531
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(1-oxobutan-2-yl)piperidin-3-yl]acetate
CID 88546698
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate
CID 58573617
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]piperidin-3-yl]acetate
CID 58573604
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(1-propan-2-ylsulfinylbutan-2-yl)piperidin-3-yl]acetate
CID 76834547
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 77394636
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
CID 77394540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate (CID 76834545) is methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate is CCC(C(O)CO)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The InChIKey is ZESJYYNVYUPKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO5/c1-4-21(22(31)15-30)29-24(16-8-10-18(27)11-9-16)20(17-6-5-7-19(28)12-17)13-26(2,25(29)33)14-23(32)34-3/h5-12,20-22,24,30-31H,4,13-15H2,1-3H3.
What are the key properties of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 508.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 76834545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).