ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

C21H20FNO4 — CID 132549701

IUPACethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyJLZUKPRBMGBGDX-HKUYNNGSSA-N
MW369.39 g/mol
LogP3.05
Rot. Bonds5

About ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (PubChem CID 132549701) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
PubChem CID132549701
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyJLZUKPRBMGBGDX-HKUYNNGSSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.05
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 ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (CID 132549701) is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is JLZUKPRBMGBGDX-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-27-21(26)19-17(15-8-10-16(22)11-9-15)12-18(24)23(20(19)25)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 132549701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).