dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate

C23H24FNO5 — CID 90020239

IUPACdibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate
SMILESC=CCO[C@H]1[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C23H24FNO5/c1-2-13-28-21-19(24)14-25(23(27)30-16-18-11-7-4-8-12-18)20(21)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21H,1,13-16H2/t19-,20-,21+/m0/s1
InChIKeyYRPHOAODONRREZ-PCCBWWKXSA-N
MW413.45 g/mol
LogP3.66
Rot. Bonds8

About dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate

dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate (PubChem CID 90020239) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate
PubChem CID90020239
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Namedibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate
SMILESC=CCO[C@H]1[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C23H24FNO5/c1-2-13-28-21-19(24)14-25(23(27)30-16-18-11-7-4-8-12-18)20(21)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21H,1,13-16H2/t19-,20-,21+/m0/s1
InChIKeyYRPHOAODONRREZ-PCCBWWKXSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate (CID 90020239) is dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate is C=CCO[C@H]1[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is YRPHOAODONRREZ-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-2-13-28-21-19(24)14-25(23(27)30-16-18-11-7-4-8-12-18)20(21)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21H,1,13-16H2/t19-,20-,21+/m0/s1.
What are the key properties of dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).