ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C15H16F3NO3 — CID 66644833

IUPACethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-2-22-14(21)12-7-8-13(20)19(12)9-10-5-3-4-6-11(10)15(16,17)18/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1
InChIKeyXFRYDKXEBKBEAL-GFCCVEGCSA-N
MW315.29 g/mol
LogP2.76
Rot. Bonds4

About ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 66644833) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID66644833
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-2-22-14(21)12-7-8-13(20)19(12)9-10-5-3-4-6-11(10)15(16,17)18/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1
InChIKeyXFRYDKXEBKBEAL-GFCCVEGCSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-
CID 3042461
(S)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 10900113
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
1-(4-Fluorobenzyl)-5-oxoproline
CID 3327927
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
N-Benzyl-D-proline ethyl ester
CID 688176
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
(R)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 23390401
methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127453
l-proline, 1-((4-fluorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042465

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 66644833) is ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is XFRYDKXEBKBEAL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-2-22-14(21)12-7-8-13(20)19(12)9-10-5-3-4-6-11(10)15(16,17)18/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66644833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).