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

C18H22FNO5 — CID 118217988

IUPACbenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1[C@@H](COC(C)=O)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C18H22FNO5/c1-3-9-23-17-15(19)10-20(16(17)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+/m0/s1
InChIKeyRFOCHLWMHVPJSO-GVDBMIGSSA-N
MW351.37 g/mol
LogP2.48
Rot. Bonds7

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

benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 118217988) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID118217988
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Namebenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1[C@@H](COC(C)=O)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C18H22FNO5/c1-3-9-23-17-15(19)10-20(16(17)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+/m0/s1
InChIKeyRFOCHLWMHVPJSO-GVDBMIGSSA-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'}

Analyze benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate (CID 118217988) is benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@H]1[C@@H](COC(C)=O)N(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is RFOCHLWMHVPJSO-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-3-9-23-17-15(19)10-20(16(17)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+/m0/s1.
What are the key properties of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate?
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-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,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118217988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).