dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate

C24H25NO5 — CID 24774528

IUPACdimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
SMILESC=CCN1[C@H](c2ccccc2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO5/c1-4-15-25-20(16-11-7-5-8-12-16)18(23(27)29-2)22(26)19(24(28)30-3)21(25)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18?,19?,20-,21+
InChIKeyIWOMETVPPHVWKN-ZAYGCWILSA-N
MW407.47 g/mol
LogP3.12
Rot. Bonds6

About dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate

dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate (PubChem CID 24774528) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
PubChem CID24774528
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namedimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
SMILESC=CCN1[C@H](c2ccccc2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO5/c1-4-15-25-20(16-11-7-5-8-12-16)18(23(27)29-2)22(26)19(24(28)30-3)21(25)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18?,19?,20-,21+
InChIKeyIWOMETVPPHVWKN-ZAYGCWILSA-N
XLogP3.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate (CID 24774528) is dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate is C=CCN1[C@H](c2ccccc2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate?
The InChIKey is IWOMETVPPHVWKN-ZAYGCWILSA-N. The full InChI is InChI=1S/C24H25NO5/c1-4-15-25-20(16-11-7-5-8-12-16)18(23(27)29-2)22(26)19(24(28)30-3)21(25)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18?,19?,20-,21+.
What are the key properties of dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate?
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).