2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate

C11H18F3NO2 — CID 155627072

IUPAC2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate
SMILESCC(C)(C)C1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)8-5-4-6-15(8)9(16)17-7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyIHHFJIHSIMWKRA-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.20
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate (PubChem CID 155627072) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate
PubChem CID155627072
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate
SMILESCC(C)(C)C1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)8-5-4-6-15(8)9(16)17-7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyIHHFJIHSIMWKRA-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl (2R)-2-[2-(dimethylamino)ethyl]pyrrolidine-1-carboxylate
CID 164640975
Tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 59458527
2-Fluoroethyl 3-tert-butylpyrrolidine-1-carboxylate
CID 59614246
Tert-butyl 2-ethyl-4,4-difluoropyrrolidine-1-carboxylate
CID 68260659
tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 70321665
2,2,2-Trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823739
Tert-butyl 4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 72290890
2,2-Difluoroethyl 2,5-diethylpyrrolidine-1-carboxylate
CID 89002810
2,2,2-Trifluoroethyl 3-propan-2-ylpyrrolidine-1-carboxylate
CID 112698298
2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 124192521
2-Tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid
CID 138544305

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate (CID 155627072) is 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate is CC(C)(C)C1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate?
The InChIKey is IHHFJIHSIMWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(2,3)8-5-4-6-15(8)9(16)17-7-11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 2-tert-butylpyrrolidine-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 3.20, 1 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-tert-butylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155627072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).