diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate

C18H22F3NO4 — CID 71537687

IUPACdiethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H22F3NO4/c1-3-25-16(23)13-11-22(10-12-8-6-5-7-9-12)15(18(19,20)21)14(13)17(24)26-4-2/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyPFJZUDFUNZWNEG-ILXRZTDVSA-N
MW373.37 g/mol
LogP2.79
Rot. Bonds6

About diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate

diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 71537687) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate
PubChem CID71537687
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Namediethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H22F3NO4/c1-3-25-16(23)13-11-22(10-12-8-6-5-7-9-12)15(18(19,20)21)14(13)17(24)26-4-2/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyPFJZUDFUNZWNEG-ILXRZTDVSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
CID 10978757
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
rac-(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 26188810
(3S,4S)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 11066560
Methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 71247172
(1S,5R)-7-[(1R)-1-Phenylethyl]-3-oxa-7-azabicyclo[3.3.0]octane-2-one
CID 66705207
Methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 58884968

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate (CID 71537687) is diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N(Cc2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is PFJZUDFUNZWNEG-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-3-25-16(23)13-11-22(10-12-8-6-5-7-9-12)15(18(19,20)21)14(13)17(24)26-4-2/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate?
diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 373.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 71537687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).