4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

C23H21ClF3NO5 — CID 139182124

IUPAC4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3NO5/c1-3-33-21(30)16-17(23(25,26)27)19(22(31)32-2)28(20(29)14-7-5-4-6-8-14)18(16)13-9-11-15(24)12-10-13/h4-12,16-19H,3H2,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKeyWHPROWXNGHHXKA-INDMIFKZSA-N
MW483.87 g/mol
LogP4.44
Rot. Bonds5

About 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 139182124) has the molecular formula C23H21ClF3NO5 and a molecular weight of 483.87 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID139182124
Molecular FormulaC23H21ClF3NO5
Molecular Weight483.87 g/mol
Exact Mass483.11
IUPAC Name4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3NO5/c1-3-33-21(30)16-17(23(25,26)27)19(22(31)32-2)28(20(29)14-7-5-4-6-8-14)18(16)13-9-11-15(24)12-10-13/h4-12,16-19H,3H2,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKeyWHPROWXNGHHXKA-INDMIFKZSA-N
XLogP4.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 139182124) is 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is WHPROWXNGHHXKA-INDMIFKZSA-N. The full InChI is InChI=1S/C23H21ClF3NO5/c1-3-33-21(30)16-17(23(25,26)27)19(22(31)32-2)28(20(29)14-7-5-4-6-8-14)18(16)13-9-11-15(24)12-10-13/h4-12,16-19H,3H2,1-2H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 483.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 139182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).