methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate

C22H23NO4 — CID 2003412

IUPACmethyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO4/c1-14-10-12-16(13-11-14)23-19(24)17(20(25)27-4)18(22(2,3)21(23)26)15-8-6-5-7-9-15/h5-13,17-18H,1-4H3/t17-,18-/m0/s1
InChIKeyZKYOYCYGDVVOIA-ROUUACIJSA-N
MW365.43 g/mol
LogP3.47
Rot. Bonds3

About methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate

methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate (PubChem CID 2003412) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate
PubChem CID2003412
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO4/c1-14-10-12-16(13-11-14)23-19(24)17(20(25)27-4)18(22(2,3)21(23)26)15-8-6-5-7-9-15/h5-13,17-18H,1-4H3/t17-,18-/m0/s1
InChIKeyZKYOYCYGDVVOIA-ROUUACIJSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate (CID 2003412) is methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate is COC(=O)[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate?
The InChIKey is ZKYOYCYGDVVOIA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-10-12-16(13-11-14)23-19(24)17(20(25)27-4)18(22(2,3)21(23)26)15-8-6-5-7-9-15/h5-13,17-18H,1-4H3/t17-,18-/m0/s1.
What are the key properties of methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate?
methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 2003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).