ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc

C24H30NO5Zn- — CID 134941119

IUPACethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc
SMILESCCOC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)CC[C@]1(O)c1ccccc1.[CH2-]C.[Zn]
InChIInChI=1S/C22H25NO5.C2H5.Zn/c1-3-28-20(24)15-19-21(25)23(17-9-11-18(27-2)12-10-17)14-13-22(19,26)16-7-5-4-6-8-16;1-2;/h4-12,19,26H,3,13-15H2,1-2H3;1H2,2H3;/q;-1;/t19-,22-;;/m0../s1
InChIKeyBPMDCXGVEWJWSB-VVJLZRNGSA-N
MW477.90 g/mol
LogP3.73
Rot. Bonds6

About ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc

ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc (PubChem CID 134941119) has the molecular formula C24H30NO5Zn- and a molecular weight of 477.90 g/mol. Its IUPAC name is ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc.

Molecular Properties

Compound Nameethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc
PubChem CID134941119
Molecular FormulaC24H30NO5Zn-
Molecular Weight477.90 g/mol
Exact Mass476.14
IUPAC Nameethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc
SMILESCCOC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)CC[C@]1(O)c1ccccc1.[CH2-]C.[Zn]
InChIInChI=1S/C22H25NO5.C2H5.Zn/c1-3-28-20(24)15-19-21(25)23(17-9-11-18(27-2)12-10-17)14-13-22(19,26)16-7-5-4-6-8-16;1-2;/h4-12,19,26H,3,13-15H2,1-2H3;1H2,2H3;/q;-1;/t19-,22-;;/m0../s1
InChIKeyBPMDCXGVEWJWSB-VVJLZRNGSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc?
The IUPAC name of ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc (CID 134941119) is ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc.
What is the SMILES notation for ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc?
The canonical SMILES for ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc is CCOC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)CC[C@]1(O)c1ccccc1.[CH2-]C.[Zn].
What is the InChIKey of ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc?
The InChIKey is BPMDCXGVEWJWSB-VVJLZRNGSA-N. The full InChI is InChI=1S/C22H25NO5.C2H5.Zn/c1-3-28-20(24)15-19-21(25)23(17-9-11-18(27-2)12-10-17)14-13-22(19,26)16-7-5-4-6-8-16;1-2;/h4-12,19,26H,3,13-15H2,1-2H3;1H2,2H3;/q;-1;/t19-,22-;;/m0../s1.
What are the key properties of ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc?
ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc has a molecular weight of 477.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[(3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-4-phenylpiperidin-3-yl]acetate;zinc is sourced from PubChem (CID 134941119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).