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

C34H28FNO6 — CID 25155727

IUPACdibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OCc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C34H28FNO6/c35-27-18-16-26(17-19-27)28-29(33(39)41-21-24-12-6-2-7-13-24)31(37)36(20-23-10-4-1-5-11-23)32(38)30(28)34(40)42-22-25-14-8-3-9-15-25/h1-19,28-30H,20-22H2/t28?,29-,30+
InChIKeyTYKHBXDUNOKLNL-YFZCWHDRSA-N
MW565.60 g/mol
LogP5.20
Rot. Bonds9

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

dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (PubChem CID 25155727) has the molecular formula C34H28FNO6 and a molecular weight of 565.60 g/mol. Its IUPAC name is dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
PubChem CID25155727
Molecular FormulaC34H28FNO6
Molecular Weight565.60 g/mol
Exact Mass565.19
IUPAC Namedibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OCc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C34H28FNO6/c35-27-18-16-26(17-19-27)28-29(33(39)41-21-24-12-6-2-7-13-24)31(37)36(20-23-10-4-1-5-11-23)32(38)30(28)34(40)42-22-25-14-8-3-9-15-25/h1-19,28-30H,20-22H2/t28?,29-,30+
InChIKeyTYKHBXDUNOKLNL-YFZCWHDRSA-N
XLogP5.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.20
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 dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The IUPAC name of dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (CID 25155727) is dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OCc2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The InChIKey is TYKHBXDUNOKLNL-YFZCWHDRSA-N. The full InChI is InChI=1S/C34H28FNO6/c35-27-18-16-26(17-19-27)28-29(33(39)41-21-24-12-6-2-7-13-24)31(37)36(20-23-10-4-1-5-11-23)32(38)30(28)34(40)42-22-25-14-8-3-9-15-25/h1-19,28-30H,20-22H2/t28?,29-,30+.
What are the key properties of dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate has a molecular weight of 565.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 25155727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).