methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate

C17H20ClF3N2O3 — CID 25305060

IUPACmethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCC(F)(F)F)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C17H20ClF3N2O3/c1-16(15(25)26-3)8-12(14(24)22-9-17(19,20)21)13(23(16)2)10-4-6-11(18)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,22,24)/t12-,13-,16-/m0/s1
InChIKeyRJVDERXUBBRZTM-XEZPLFJOSA-N
MW392.81 g/mol
LogP2.94
Rot. Bonds4

About methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 25305060) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID25305060
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCC(F)(F)F)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C17H20ClF3N2O3/c1-16(15(25)26-3)8-12(14(24)22-9-17(19,20)21)13(23(16)2)10-4-6-11(18)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,22,24)/t12-,13-,16-/m0/s1
InChIKeyRJVDERXUBBRZTM-XEZPLFJOSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892286
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892548
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 53312840
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819383
methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819387
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 53312856
(2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56760051
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945218
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate
CID 162415542
Methyl 1-(4-chlorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217385

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate (CID 25305060) is methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NCC(F)(F)F)[C@H](c2ccc(Cl)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is RJVDERXUBBRZTM-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-16(15(25)26-3)8-12(14(24)22-9-17(19,20)21)13(23(16)2)10-4-6-11(18)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,22,24)/t12-,13-,16-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 392.81 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25305060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).