diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate

C19H23F3N2O5 — CID 10573933

IUPACdiethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](NC(=O)C(F)(F)F)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C19H23F3N2O5/c1-3-28-15(25)14-10-18(17(27)29-4-2,23-16(26)19(20,21)22)12-24(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,23,26)/t14-,18+/m0/s1
InChIKeyOZYFOMOCLDENMI-KBXCAEBGSA-N
MW416.40 g/mol
LogP1.80
Rot. Bonds7

About diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate

diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate (PubChem CID 10573933) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate
PubChem CID10573933
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Namediethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](NC(=O)C(F)(F)F)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C19H23F3N2O5/c1-3-28-15(25)14-10-18(17(27)29-4-2,23-16(26)19(20,21)22)12-24(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,23,26)/t14-,18+/m0/s1
InChIKeyOZYFOMOCLDENMI-KBXCAEBGSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-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

1-Benzyl-APDC
CID 15508178
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
methyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 11012124
methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 11141207
ethyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636905
ethyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636906
propan-2-yl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636907
propan-2-yl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636908
(2S,4S)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylic acid
CID 21636916
methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate
CID 42403616
N-Benzyl-O-[2,2,2-trifluoroethyl]glutamylglycine, 2-ethoxyethyl ester
CID 563800
4-Amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 22369510

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate (CID 10573933) is diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@](NC(=O)C(F)(F)F)(C(=O)OCC)CN1Cc1ccccc1.
What is the InChIKey of diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate?
The InChIKey is OZYFOMOCLDENMI-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-3-28-15(25)14-10-18(17(27)29-4-2,23-16(26)19(20,21)22)12-24(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,23,26)/t14-,18+/m0/s1.
What are the key properties of diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate?
diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate has a molecular weight of 416.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4R)-1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10573933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).