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

C11H18F3NO2 — CID 70321665

IUPACtert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyGDDLIRYKNHHRIU-QMMMGPOBSA-N
MW253.26 g/mol
LogP3.34
Rot. Bonds1

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

tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 70321665) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
PubChem CID70321665
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyGDDLIRYKNHHRIU-QMMMGPOBSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (CID 70321665) is tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is GDDLIRYKNHHRIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70321665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).