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

C16H17ClF3NO4 — CID 102590884

IUPAC4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-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@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyARMSOBZPAQMWSF-UMSGYPCISA-N
MW379.76 g/mol
LogP2.88
Rot. Bonds4

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

4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 102590884) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID102590884
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Name4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-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@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyARMSOBZPAQMWSF-UMSGYPCISA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140858206
(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide
CID 13182008

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 102590884) is 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-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@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is ARMSOBZPAQMWSF-UMSGYPCISA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 379.76 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102590884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).