ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate

C16H17F3N2O4 — CID 658253

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(N1CCCC1=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-2-25-14(24)15(16(17,18)19,21-10-6-9-12(21)22)20-13(23)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,20,23)
InChIKeyYQRHOYCMBWOFHL-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 658253) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID658253
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(N1CCCC1=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-2-25-14(24)15(16(17,18)19,21-10-6-9-12(21)22)20-13(23)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,20,23)
InChIKeyYQRHOYCMBWOFHL-UHFFFAOYSA-N
XLogP1.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate (CID 658253) is ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate is CCOC(=O)C(NC(=O)c1ccccc1)(N1CCCC1=O)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is YQRHOYCMBWOFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-25-14(24)15(16(17,18)19,21-10-6-9-12(21)22)20-13(23)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,20,23).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 358.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).