4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

C20H20F3NO4S — CID 134957511

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1cccs1
InChIInChI=1S/C20H20F3NO4S/c1-3-28-18(26)19(20(21,22)23)14(12-8-5-4-6-9-12)15(17(25)27-2)24-16(19)13-10-7-11-29-13/h4-11,14-16,24H,3H2,1-2H3/t14-,15+,16+,19-/m1/s1
InChIKeyKBLOXNQGJQDPLT-PASDCYSWSA-N
MW427.44 g/mol
LogP3.83
Rot. Bonds5

About 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957511) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957511
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1cccs1
InChIInChI=1S/C20H20F3NO4S/c1-3-28-18(26)19(20(21,22)23)14(12-8-5-4-6-9-12)15(17(25)27-2)24-16(19)13-10-7-11-29-13/h4-11,14-16,24H,3H2,1-2H3/t14-,15+,16+,19-/m1/s1
InChIKeyKBLOXNQGJQDPLT-PASDCYSWSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957511) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1cccs1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is KBLOXNQGJQDPLT-PASDCYSWSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-3-28-18(26)19(20(21,22)23)14(12-8-5-4-6-9-12)15(17(25)27-2)24-16(19)13-10-7-11-29-13/h4-11,14-16,24H,3H2,1-2H3/t14-,15+,16+,19-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 427.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).