tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

C11H18F3NO3 — CID 66803241

IUPACtert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyDFZYBPLVVUGFBW-QMMMGPOBSA-N
MW269.26 g/mol
LogP2.57
Rot. Bonds2

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

tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 66803241) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID66803241
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyDFZYBPLVVUGFBW-QMMMGPOBSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (CID 66803241) is tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is DFZYBPLVVUGFBW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66803241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).