tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

C11H18F3NO2 — CID 91647509

IUPACtert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyLTOQAOLLIKVIKG-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 91647509) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
PubChem CID91647509
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyLTOQAOLLIKVIKG-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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Related Compounds

1-tert-Butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate
CID 57360966
rac-tert-butyl (3R,4R)-4-(difluoromethyl)pyrrolidine-3-carboxylate
CID 121604978
1-(3-Methoxy-3-methylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103034706
tert-butyl (3S)-4-fluoro-1,3-dimethylpyrrolidine-3-carboxylate
CID 57758649
Trifluoromethyl 1-methylpyrrolidine-3-carboxylate;hydrochloride
CID 66981259
1-tert-Butyl 3-ethyl trans-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 68646726
Tert-butyl 4,5-difluoropyrrolidine-3-carboxylate
CID 69555276
Methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
CID 79002815
Methyl 1-(3-fluoropropyl)pyrrolidine-3-carboxylate
CID 81114512
1,3-Pyrrolidinedicarboxylic acid, 4-(trifluoromethyl)-, 1-(1,1-dimethylethyl) 3-ethyl ester, (3R,4R)-rel-
CID 89456899
Ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 118980917
Ethyl trans-1-Boc-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 131732869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (CID 91647509) is tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CCN(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is LTOQAOLLIKVIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)8-4-5-15(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate 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 tert-butyl 1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 91647509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).