methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate

C11H16F3NO3 — CID 58718594

IUPACmethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(F)(F)F)CC1=O
InChIInChI=1S/C11H16F3NO3/c1-3-8(10(17)18-2)15-6-7(4-9(15)16)5-11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyFBIAXNOMEJOFSK-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.74
Rot. Bonds4

About methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate

methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate (PubChem CID 58718594) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
PubChem CID58718594
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC)N1CC(CC(F)(F)F)CC1=O
InChIInChI=1S/C11H16F3NO3/c1-3-8(10(17)18-2)15-6-7(4-9(15)16)5-11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyFBIAXNOMEJOFSK-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate (CID 58718594) is methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate is CCC(C(=O)OC)N1CC(CC(F)(F)F)CC1=O.
What is the InChIKey of methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is FBIAXNOMEJOFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-8(10(17)18-2)15-6-7(4-9(15)16)5-11(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate?
methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 267.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58718594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).