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

C21H21Cl2NO3 — CID 67999888

IUPACmethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H21Cl2NO3/c1-21(12-18(25)27-2)11-17(14-4-3-5-16(23)10-14)19(24-20(21)26)13-6-8-15(22)9-7-13/h3-10,17,19H,11-12H2,1-2H3,(H,24,26)/t17-,19-,21+/m1/s1
InChIKeyHESBCRFZQUPFIU-QFUCXCTJSA-N
MW406.31 g/mol
LogP4.91
Rot. Bonds4

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

methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 67999888) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
PubChem CID67999888
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Namemethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H21Cl2NO3/c1-21(12-18(25)27-2)11-17(14-4-3-5-16(23)10-14)19(24-20(21)26)13-6-8-15(22)9-7-13/h3-10,17,19H,11-12H2,1-2H3,(H,24,26)/t17-,19-,21+/m1/s1
InChIKeyHESBCRFZQUPFIU-QFUCXCTJSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
CID 70644799
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
CID 89481186
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,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 70644701
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
(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one
CID 163837418
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834545
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
(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
CID 170225553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (CID 67999888) is methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is COC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The InChIKey is HESBCRFZQUPFIU-QFUCXCTJSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-21(12-18(25)27-2)11-17(14-4-3-5-16(23)10-14)19(24-20(21)26)13-6-8-15(22)9-7-13/h3-10,17,19H,11-12H2,1-2H3,(H,24,26)/t17-,19-,21+/m1/s1.
What are the key properties of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 406.31 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 67999888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).