[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate

C11H18F3NO2 — CID 174922641

IUPAC[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)9(16)17-8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyXJPRQOKLCMQMPK-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds2

About [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate

[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 174922641) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
PubChem CID174922641
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)9(16)17-8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyXJPRQOKLCMQMPK-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate (CID 174922641) is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCN(CC(F)(F)F)C1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is XJPRQOKLCMQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(2,3)9(16)17-8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate?
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 253.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174922641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).