trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate

C22H21FO6 — CID 134946040

IUPACtrans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1(F)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=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/t17-,18-/m0/s1
InChIKeyXLVYWXOHPZBZIL-ROUUACIJSA-N
MW400.40 g/mol
LogP2.99
Rot. Bonds8

About trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate

trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate (PubChem CID 134946040) has the molecular formula C22H21FO6 and a molecular weight of 400.40 g/mol. Its IUPAC name is trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate
PubChem CID134946040
Molecular FormulaC22H21FO6
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Nametrans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1(F)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=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/t17-,18-/m0/s1
InChIKeyXLVYWXOHPZBZIL-ROUUACIJSA-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'}

Analyze trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Dibenzyl succinate
CID 7653
Dibenzyl adipate
CID 75561
1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester
CID 67113211
benzyl (1R)-3-tert-butyl-2-formyl-1-(2-oxo-2-phenylmethoxyethyl)cyclopenta-2,4-diene-1-carboxylate
CID 156020462
Butanedioic acid, methyl phenylmethyl ester
CID 528264
3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione
CID 171349295
2,2-Difluoroglutaric acid 1-ethyl 5-benzyl ester
CID 10541178
Dibenzyl itaconate
CID 21954637
Methyl 2,2-difluoro-5-phenylmethoxypentanoate
CID 86154957
Dibenzyl heptanedioate
CID 20139685
Pentanoic acid, 5-(phenylmethoxy)-, methyl ester
CID 561762
Succinic acid, 2,5-difluorobenzyl heptyl ester
CID 91702373

Frequently Asked Questions

What is the IUPAC name of trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate?
The IUPAC name of trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate (CID 134946040) is trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate.
What is the SMILES notation for trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate?
The canonical SMILES for trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate is CCOC(=O)C1(F)[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate?
The InChIKey is XLVYWXOHPZBZIL-ROUUACIJSA-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/t17-,18-/m0/s1.
What are the key properties of trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate?
trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-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 trans-2-O,3-O-dibenzyl 1-O-ethyl (2S,3S)-1-fluorocyclopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 134946040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).