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

C28H24FNO6 — CID 25155454

IUPACdibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCN1C(=O)[C@@H](C(=O)OCc2ccccc2)C(c2ccc(F)cc2)[C@@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H24FNO6/c1-30-25(31)23(27(33)35-16-18-8-4-2-5-9-18)22(20-12-14-21(29)15-13-20)24(26(30)32)28(34)36-17-19-10-6-3-7-11-19/h2-15,22-24H,16-17H2,1H3/t22?,23-,24+
InChIKeyIOEFVBLMTYFISY-CWAQXLGLSA-N
MW489.50 g/mol
LogP3.63
Rot. Bonds7

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

dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate (PubChem CID 25155454) has the molecular formula C28H24FNO6 and a molecular weight of 489.50 g/mol. Its IUPAC name is dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate
PubChem CID25155454
Molecular FormulaC28H24FNO6
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Namedibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCN1C(=O)[C@@H](C(=O)OCc2ccccc2)C(c2ccc(F)cc2)[C@@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H24FNO6/c1-30-25(31)23(27(33)35-16-18-8-4-2-5-9-18)22(20-12-14-21(29)15-13-20)24(26(30)32)28(34)36-17-19-10-6-3-7-11-19/h2-15,22-24H,16-17H2,1H3/t22?,23-,24+
InChIKeyIOEFVBLMTYFISY-CWAQXLGLSA-N
XLogP3.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.63
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 (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate?
The IUPAC name of dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate (CID 25155454) is dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate is CN1C(=O)[C@@H](C(=O)OCc2ccccc2)C(c2ccc(F)cc2)[C@@H](C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate?
The InChIKey is IOEFVBLMTYFISY-CWAQXLGLSA-N. The full InChI is InChI=1S/C28H24FNO6/c1-30-25(31)23(27(33)35-16-18-8-4-2-5-9-18)22(20-12-14-21(29)15-13-20)24(26(30)32)28(34)36-17-19-10-6-3-7-11-19/h2-15,22-24H,16-17H2,1H3/t22?,23-,24+.
What are the key properties of dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate?
dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate has a molecular weight of 489.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 25155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).