ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate

C16H18F3NO3 — CID 54076639

IUPACethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CCC1NC(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3/c1-2-23-15(22)8-7-13-12(9-14(21)20-13)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,20,21)
InChIKeyMKEASGYGHQEINC-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.02
Rot. Bonds5

About ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate

ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate (PubChem CID 54076639) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
PubChem CID54076639
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CCC1NC(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3/c1-2-23-15(22)8-7-13-12(9-14(21)20-13)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,20,21)
InChIKeyMKEASGYGHQEINC-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate (CID 54076639) is ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate is CCOC(=O)CCC1NC(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The InChIKey is MKEASGYGHQEINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-23-15(22)8-7-13-12(9-14(21)20-13)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate has a molecular weight of 329.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 54076639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).