diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

C23H31F3N2O5 — CID 177448925

IUPACdiethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C/C(=N/N1CCC[C@H]1COC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H31F3N2O5/c1-4-32-21(29)20(22(30)33-5-2)18(16-10-7-6-8-11-16)14-19(23(24,25)26)27-28-13-9-12-17(28)15-31-3/h6-8,10-11,17-18,20H,4-5,9,12-15H2,1-3H3/b27-19-/t17-,18+/m0/s1
InChIKeyCUODNKMIAKFNKW-WCKFTRKZSA-N
MW472.50 g/mol
LogP3.93
Rot. Bonds11

About diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (PubChem CID 177448925) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
PubChem CID177448925
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Namediethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C/C(=N/N1CCC[C@H]1COC)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H31F3N2O5/c1-4-32-21(29)20(22(30)33-5-2)18(16-10-7-6-8-11-16)14-19(23(24,25)26)27-28-13-9-12-17(28)15-31-3/h6-8,10-11,17-18,20H,4-5,9,12-15H2,1-3H3/b27-19-/t17-,18+/m0/s1
InChIKeyCUODNKMIAKFNKW-WCKFTRKZSA-N
XLogP3.93
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

((1R,3Z)-4,4,4-trifluoro-3-{[(2R)-2-(mthoxymethyl)pyrrolidin-1-yl]imino}-1-phenylbutyl)malonic acid dimethyl ester
CID 102379476
(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
CID 134877007
diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 11476985
8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate
CID 164679621
diethyl 2-[(1R,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177427458
dimethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177606108
dimethyl 2-[(1R,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177634637
(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
CID 11014869
Nwhoznvzkhzokw-dpsurebmsa-
CID 21669349
methyl (3S)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
CID 76763981

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (CID 177448925) is diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C/C(=N/N1CCC[C@H]1COC)C(F)(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?
The InChIKey is CUODNKMIAKFNKW-WCKFTRKZSA-N. The full InChI is InChI=1S/C23H31F3N2O5/c1-4-32-21(29)20(22(30)33-5-2)18(16-10-7-6-8-11-16)14-19(23(24,25)26)27-28-13-9-12-17(28)15-31-3/h6-8,10-11,17-18,20H,4-5,9,12-15H2,1-3H3/b27-19-/t17-,18+/m0/s1.
What are the key properties of diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?
diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate has a molecular weight of 472.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is sourced from PubChem (CID 177448925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).