methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate

C9H12F3NO3 — CID 19935794

IUPACmethyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate
SMILESCOC(=O)C(C)C1(C(F)(F)F)CCC(=O)N1
InChIInChI=1S/C9H12F3NO3/c1-5(7(15)16-2)8(9(10,11)12)4-3-6(14)13-8/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyVMYGDDYBFBIVLF-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.01
Rot. Bonds2

About methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate

methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate (PubChem CID 19935794) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate
PubChem CID19935794
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate
SMILESCOC(=O)C(C)C1(C(F)(F)F)CCC(=O)N1
InChIInChI=1S/C9H12F3NO3/c1-5(7(15)16-2)8(9(10,11)12)4-3-6(14)13-8/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyVMYGDDYBFBIVLF-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate?
The IUPAC name of methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate (CID 19935794) is methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate.
What is the SMILES notation for methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate?
The canonical SMILES for methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate is COC(=O)C(C)C1(C(F)(F)F)CCC(=O)N1.
What is the InChIKey of methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate?
The InChIKey is VMYGDDYBFBIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5(7(15)16-2)8(9(10,11)12)4-3-6(14)13-8/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate?
methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate has a molecular weight of 239.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 19935794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).