dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate

C20H20FNO5 — CID 142503982

IUPACdibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO5/c21-16-11-22(20(25)27-13-15-9-5-2-6-10-15)17(18(16)23)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18+/m0/s1
InChIKeyLTLITHJPZFGSPF-RCCFBDPRSA-N
MW373.38 g/mol
LogP2.45
Rot. Bonds5

About dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate

dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 142503982) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID142503982
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Namedibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO5/c21-16-11-22(20(25)27-13-15-9-5-2-6-10-15)17(18(16)23)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18+/m0/s1
InChIKeyLTLITHJPZFGSPF-RCCFBDPRSA-N
XLogP2.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate (CID 142503982) is dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate is O=C(OCc1ccccc1)[C@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is LTLITHJPZFGSPF-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H20FNO5/c21-16-11-22(20(25)27-13-15-9-5-2-6-10-15)17(18(16)23)19(24)26-12-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18+/m0/s1.
What are the key properties of dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate?
dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 373.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R,3S,4S)-4-fluoro-3-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142503982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).