2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate

C13H22F3NO2 — CID 70823739

IUPAC2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCCC1CCC(CC(C)C)N1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-4-10-5-6-11(7-9(2)3)17(10)12(18)19-8-13(14,15)16/h9-11H,4-8H2,1-3H3
InChIKeySEZDWBZOWLEOPY-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.97
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate (PubChem CID 70823739) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
PubChem CID70823739
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCCC1CCC(CC(C)C)N1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-4-10-5-6-11(7-9(2)3)17(10)12(18)19-8-13(14,15)16/h9-11H,4-8H2,1-3H3
InChIKeySEZDWBZOWLEOPY-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 134962312
Tert-butyl 2-(3,3-difluorocyclobutyl)pyrrolidine-1-carboxylate
CID 178338073
tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 59458527
2,2,2-Trifluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598944
2-Fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598957
2,2-Difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598971
2,2-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614205
Trifluoromethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823742
Tert-butyl 4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 72290890
2,2-Difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88892225
2-Fluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88892233
2,2-Difluoroethyl 2,5-diethylpyrrolidine-1-carboxylate
CID 89002810

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate (CID 70823739) is 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate is CCC1CCC(CC(C)C)N1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is SEZDWBZOWLEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-4-10-5-6-11(7-9(2)3)17(10)12(18)19-8-13(14,15)16/h9-11H,4-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70823739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).