2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate

C20H19FO4 — CID 135063307

IUPAC2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H19FO4/c1-2-24-18(23)20(21)14-19(20,16-11-7-4-8-12-16)17(22)25-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyRLOAUHUOZVTHBU-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.34
Rot. Bonds6

About 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate

2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate (PubChem CID 135063307) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate
PubChem CID135063307
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H19FO4/c1-2-24-18(23)20(21)14-19(20,16-11-7-4-8-12-16)17(22)25-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyRLOAUHUOZVTHBU-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester
CID 67113211
Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 3137244
Methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57392523
Glutaric acid, 1,1,1-trifluoroprop-2-yl diphenylmethyl ester
CID 91724341
trans-2-O-benzyl 1-O-methyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
CID 71469720
trans-2-O-benzyl 1-O-ethyl (1S,2R)-1-fluorocyclopropane-1,2-dicarboxylate
CID 102590880

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate (CID 135063307) is 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate is CCOC(=O)C1(F)CC1(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate?
The InChIKey is RLOAUHUOZVTHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-2-24-18(23)20(21)14-19(20,16-11-7-4-8-12-16)17(22)25-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3.
What are the key properties of 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate?
2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-ethyl 1-fluoro-2-phenylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 135063307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).