methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate

C11H18F3NO2 — CID 132604737

IUPACmethyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1C(C)CC(CC(F)(F)F)C1C
InChIInChI=1S/C11H18F3NO2/c1-7-4-9(5-11(12,13)14)8(2)15(7)6-10(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyVDSMYDJAPYPQLA-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate

methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate (PubChem CID 132604737) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate
PubChem CID132604737
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1C(C)CC(CC(F)(F)F)C1C
InChIInChI=1S/C11H18F3NO2/c1-7-4-9(5-11(12,13)14)8(2)15(7)6-10(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyVDSMYDJAPYPQLA-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate (CID 132604737) is methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate is COC(=O)CN1C(C)CC(CC(F)(F)F)C1C.
What is the InChIKey of methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate?
The InChIKey is VDSMYDJAPYPQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7-4-9(5-11(12,13)14)8(2)15(7)6-10(16)17-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate?
methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate has a molecular weight of 253.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dimethyl-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 132604737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).