dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate

C21H22FNO5 — CID 141341353

IUPACdibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C(F)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22FNO5/c1-26-18-12-21(22,19(24)27-14-16-8-4-2-5-9-16)23(13-18)20(25)28-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyKEJREKTUWZIKQL-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.45
Rot. Bonds6

About dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate

dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 141341353) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID141341353
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Namedibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C(F)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22FNO5/c1-26-18-12-21(22,19(24)27-14-16-8-4-2-5-9-16)23(13-18)20(25)28-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyKEJREKTUWZIKQL-UHFFFAOYSA-N
XLogP3.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate (CID 141341353) is dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate is COC1CN(C(=O)OCc2ccccc2)C(F)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is KEJREKTUWZIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-26-18-12-21(22,19(24)27-14-16-8-4-2-5-9-16)23(13-18)20(25)28-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate?
dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 387.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 141341353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).