benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate

C18H22FNO5 — CID 118217990

IUPACbenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCc2ccccc2)[C@H](COC(C)=O)[C@H]1F
InChIInChI=1S/C18H22FNO5/c1-3-9-23-16-10-20(15(17(16)19)12-24-13(2)21)18(22)25-11-14-7-5-4-6-8-14/h3-8,15-17H,1,9-12H2,2H3/t15-,16-,17-/m1/s1
InChIKeyNSXNNLRBNJMYEI-BRWVUGGUSA-N
MW351.37 g/mol
LogP2.48
Rot. Bonds7

About benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate

benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 118217990) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID118217990
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Namebenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCc2ccccc2)[C@H](COC(C)=O)[C@H]1F
InChIInChI=1S/C18H22FNO5/c1-3-9-23-16-10-20(15(17(16)19)12-24-13(2)21)18(22)25-11-14-7-5-4-6-8-14/h3-8,15-17H,1,9-12H2,2H3/t15-,16-,17-/m1/s1
InChIKeyNSXNNLRBNJMYEI-BRWVUGGUSA-N
XLogP2.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.48
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 benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate (CID 118217990) is benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@@H]1CN(C(=O)OCc2ccccc2)[C@H](COC(C)=O)[C@H]1F.
What is the InChIKey of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is NSXNNLRBNJMYEI-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-3-9-23-16-10-20(15(17(16)19)12-24-13(2)21)18(22)25-11-14-7-5-4-6-8-14/h3-8,15-17H,1,9-12H2,2H3/t15-,16-,17-/m1/s1.
What are the key properties of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate?
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118217990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).