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

C24H25Cl2NO3 — CID 121336879

IUPACmethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c1-30-22(28)13-18-12-21(17-3-2-4-20(26)11-17)23(16-7-9-19(25)10-8-16)27(24(18)29)14-15-5-6-15/h2-4,7-11,15,18,21,23H,5-6,12-14H2,1H3/t18-,21?,23-/m1/s1
InChIKeyLSXWGWIINRYFAI-DDVMIGOSSA-N
MW446.37 g/mol
LogP5.64
Rot. Bonds6

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

methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate (PubChem CID 121336879) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate
PubChem CID121336879
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Namemethyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c1-30-22(28)13-18-12-21(17-3-2-4-20(26)11-17)23(16-7-9-19(25)10-8-16)27(24(18)29)14-15-5-6-15/h2-4,7-11,15,18,21,23H,5-6,12-14H2,1H3/t18-,21?,23-/m1/s1
InChIKeyLSXWGWIINRYFAI-DDVMIGOSSA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate (CID 121336879) is methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate is COC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O.
What is the InChIKey of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate?
The InChIKey is LSXWGWIINRYFAI-DDVMIGOSSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-30-22(28)13-18-12-21(17-3-2-4-20(26)11-17)23(16-7-9-19(25)10-8-16)27(24(18)29)14-15-5-6-15/h2-4,7-11,15,18,21,23H,5-6,12-14H2,1H3/t18-,21?,23-/m1/s1.
What are the key properties of methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate?
methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate has a molecular weight of 446.37 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 121336879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).