dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate

C21H24F3NO6 — CID 10836962

IUPACdimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H](/C(C)=C/c2ccc(C(F)(F)F)cc2)CN(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C21H24F3NO6/c1-12(9-13-5-7-14(8-6-13)21(22,23)24)16-11-25(20(28)31-4)18(19(27)30-3)15(16)10-17(26)29-2/h5-9,15-16,18H,10-11H2,1-4H3/b12-9+/t15-,16+,18-/m0/s1
InChIKeyPAZSILXGPLSCSO-PSISDENSSA-N
MW443.42 g/mol
LogP3.53
Rot. Bonds5

About dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate

dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 10836962) has the molecular formula C21H24F3NO6 and a molecular weight of 443.42 g/mol. Its IUPAC name is dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID10836962
Molecular FormulaC21H24F3NO6
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Namedimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H](/C(C)=C/c2ccc(C(F)(F)F)cc2)CN(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C21H24F3NO6/c1-12(9-13-5-7-14(8-6-13)21(22,23)24)16-11-25(20(28)31-4)18(19(27)30-3)15(16)10-17(26)29-2/h5-9,15-16,18H,10-11H2,1-4H3/b12-9+/t15-,16+,18-/m0/s1
InChIKeyPAZSILXGPLSCSO-PSISDENSSA-N
XLogP3.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 19822479
Ethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 19822515
(4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67362199
ethyl (2R,3S)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 67931455
ethyl (2S,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 67931457
ethyl (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 67931469
ethyl (2S,3S)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 67931470
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 69694912
1-O-tert-butyl 2-O-methyl 3-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 70837776
1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 77693491
tert-butyl (4S)-4-{(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl}-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86673932
1-O-tert-butyl 2-O-methyl (2S)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
CID 165147847

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate (CID 10836962) is dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@H]1[C@@H](/C(C)=C/c2ccc(C(F)(F)F)cc2)CN(C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is PAZSILXGPLSCSO-PSISDENSSA-N. The full InChI is InChI=1S/C21H24F3NO6/c1-12(9-13-5-7-14(8-6-13)21(22,23)24)16-11-25(20(28)31-4)18(19(27)30-3)15(16)10-17(26)29-2/h5-9,15-16,18H,10-11H2,1-4H3/b12-9+/t15-,16+,18-/m0/s1.
What are the key properties of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate?
dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 443.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10836962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).