ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate

C25H30N2O4 — CID 7304824

IUPACethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-7-31-23(29)20-21(17-10-14-18(15-11-17)26(5)6)25(3,4)24(30)27(22(20)28)19-12-8-16(2)9-13-19/h8-15,20-21H,7H2,1-6H3/t20-,21-/m1/s1
InChIKeyMIZWCDRSIKHJLS-NHCUHLMSSA-N
MW422.53 g/mol
LogP3.92
Rot. Bonds5

About ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate

ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate (PubChem CID 7304824) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
PubChem CID7304824
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-7-31-23(29)20-21(17-10-14-18(15-11-17)26(5)6)25(3,4)24(30)27(22(20)28)19-12-8-16(2)9-13-19/h8-15,20-21H,7H2,1-6H3/t20-,21-/m1/s1
InChIKeyMIZWCDRSIKHJLS-NHCUHLMSSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate (CID 7304824) is ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)C(C)(C)[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is MIZWCDRSIKHJLS-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-7-31-23(29)20-21(17-10-14-18(15-11-17)26(5)6)25(3,4)24(30)27(22(20)28)19-12-8-16(2)9-13-19/h8-15,20-21H,7H2,1-6H3/t20-,21-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate?
ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 7304824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).