2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate

C18H20F3NO6 — CID 135006217

IUPAC2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C18H20F3NO6/c1-4-28-17(25)14-12(16(24)27-3)11(15(23)26-2)13(22-14)9-5-7-10(8-6-9)18(19,20)21/h5-8,11-14,22H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyVGYADSSCNGVHOY-XJFOESAGSA-N
MW403.35 g/mol
LogP1.86
Rot. Bonds5

About 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate (PubChem CID 135006217) has the molecular formula C18H20F3NO6 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
PubChem CID135006217
Molecular FormulaC18H20F3NO6
Molecular Weight403.35 g/mol
Exact Mass403.12
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C18H20F3NO6/c1-4-28-17(25)14-12(16(24)27-3)11(15(23)26-2)13(22-14)9-5-7-10(8-6-9)18(19,20)21/h5-8,11-14,22H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyVGYADSSCNGVHOY-XJFOESAGSA-N
XLogP1.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3R,4R,5S)-5-(2-fluorophenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 135005936
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945191
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945218
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate (CID 135006217) is 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is VGYADSSCNGVHOY-XJFOESAGSA-N. The full InChI is InChI=1S/C18H20F3NO6/c1-4-28-17(25)14-12(16(24)27-3)11(15(23)26-2)13(22-14)9-5-7-10(8-6-9)18(19,20)21/h5-8,11-14,22H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 403.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 135006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).