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

C46H42Cl2F6N2O10 — CID 139182123

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.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
InChIInChI=1S/2C23H21ClF3NO5/c2*1-3-33-21(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/h2*4-12,16-19H,3H2,1-2H3/t2*16-,17-,18+,19+/m00/s1
InChIKeyLYFSILMLSDNIKG-FDHXQSFASA-N
MW967.74 g/mol
LogP8.87
Rot. Bonds10

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 139182123) has the molecular formula C46H42Cl2F6N2O10 and a molecular weight of 967.74 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 CID139182123
Molecular FormulaC46H42Cl2F6N2O10
Molecular Weight967.74 g/mol
Exact Mass966.21
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.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
InChIInChI=1S/2C23H21ClF3NO5/c2*1-3-33-21(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/h2*4-12,16-19H,3H2,1-2H3/t2*16-,17-,18+,19+/m00/s1
InChIKeyLYFSILMLSDNIKG-FDHXQSFASA-N
XLogP8.87
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.74
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 139182123) 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.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 LYFSILMLSDNIKG-FDHXQSFASA-N. The full InChI is InChI=1S/2C23H21ClF3NO5/c2*1-3-33-21(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/h2*4-12,16-19H,3H2,1-2H3/t2*16-,17-,18+,19+/m00/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 967.74 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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 139182123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).