2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate

C22H21FO6 — CID 135063089

IUPAC2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1(F)C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21FO6/c1-2-27-21(26)22(23)17(19(24)28-13-15-9-5-3-6-10-15)18(22)20(25)29-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyXLVYWXOHPZBZIL-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.99
Rot. Bonds8

About 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate

2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate (PubChem CID 135063089) has the molecular formula C22H21FO6 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
PubChem CID135063089
Molecular FormulaC22H21FO6
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1(F)C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21FO6/c1-2-27-21(26)22(23)17(19(24)28-13-15-9-5-3-6-10-15)18(22)20(25)29-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyXLVYWXOHPZBZIL-UHFFFAOYSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-benzyloxirane-2-carboxylate
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benzyl 3-methyl-2H-azirine-2-carboxylate
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CID 102110796
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
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(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
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trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate?
The IUPAC name of 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate (CID 135063089) is 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate is CCOC(=O)C1(F)C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate?
The InChIKey is XLVYWXOHPZBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6/c1-2-27-21(26)22(23)17(19(24)28-13-15-9-5-3-6-10-15)18(22)20(25)29-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3.
What are the key properties of 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate?
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate has a molecular weight of 400.40 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 135063089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).