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

C26H31Cl2NO4 — CID 70644701

IUPACmethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCCC(C(C)O)N1C(=O)[C@@](C)(CC(=O)OC)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO4/c1-5-22(16(2)30)29-24(17-9-11-19(27)12-10-17)21(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(31)33-4/h6-13,16,21-22,24,30H,5,14-15H2,1-4H3/t16?,21?,22?,24-,26-/m1/s1
InChIKeyUKNQUNOHYPDRAB-LRWHXYFRSA-N
MW492.44 g/mol
LogP5.78
Rot. Bonds7

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

methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 70644701) has the molecular formula C26H31Cl2NO4 and a molecular weight of 492.44 g/mol. Its IUPAC name is methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
PubChem CID70644701
Molecular FormulaC26H31Cl2NO4
Molecular Weight492.44 g/mol
Exact Mass491.16
IUPAC Namemethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCCC(C(C)O)N1C(=O)[C@@](C)(CC(=O)OC)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO4/c1-5-22(16(2)30)29-24(17-9-11-19(27)12-10-17)21(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(31)33-4/h6-13,16,21-22,24,30H,5,14-15H2,1-4H3/t16?,21?,22?,24-,26-/m1/s1
InChIKeyUKNQUNOHYPDRAB-LRWHXYFRSA-N
XLogP5.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1,2-dihydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834545
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-[(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
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
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4R)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid;2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 158028780
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
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-[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate (CID 70644701) is methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate is CCC(C(C)O)N1C(=O)[C@@](C)(CC(=O)OC)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
The InChIKey is UKNQUNOHYPDRAB-LRWHXYFRSA-N. The full InChI is InChI=1S/C26H31Cl2NO4/c1-5-22(16(2)30)29-24(17-9-11-19(27)12-10-17)21(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(31)33-4/h6-13,16,21-22,24,30H,5,14-15H2,1-4H3/t16?,21?,22?,24-,26-/m1/s1.
What are the key properties of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate?
methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 492.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 70644701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).