dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate

C22H20FNO6 — CID 11292864

IUPACdimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C22H20FNO6/c1-29-21(27)17-16(14-8-10-15(23)11-9-14)18(22(28)30-2)20(26)24(19(17)25)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3/t16?,17-,18+
InChIKeyWTAGCTOLZOAWMN-AYHJJNSGSA-N
MW413.40 g/mol
LogP2.06
Rot. Bonds5

About dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate

dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (PubChem CID 11292864) has the molecular formula C22H20FNO6 and a molecular weight of 413.40 g/mol. Its IUPAC name is dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
PubChem CID11292864
Molecular FormulaC22H20FNO6
Molecular Weight413.40 g/mol
Exact Mass413.13
IUPAC Namedimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C22H20FNO6/c1-29-21(27)17-16(14-8-10-15(23)11-9-14)18(22(28)30-2)20(26)24(19(17)25)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3/t16?,17-,18+
InChIKeyWTAGCTOLZOAWMN-AYHJJNSGSA-N
XLogP2.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (CID 11292864) is dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is COC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The InChIKey is WTAGCTOLZOAWMN-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H20FNO6/c1-29-21(27)17-16(14-8-10-15(23)11-9-14)18(22(28)30-2)20(26)24(19(17)25)12-13-6-4-3-5-7-13/h3-11,16-18H,12H2,1-2H3/t16?,17-,18+.
What are the key properties of dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate has a molecular weight of 413.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 11292864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).