tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate

C13H22FNO5 — CID 138731923

IUPACtert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)COC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H22FNO5/c1-5-18-11(16)8-19-10-7-15(6-9(10)14)12(17)20-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyCLCHRYLBDXFXBF-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 138731923) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate
PubChem CID138731923
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)COC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H22FNO5/c1-5-18-11(16)8-19-10-7-15(6-9(10)14)12(17)20-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyCLCHRYLBDXFXBF-UHFFFAOYSA-N
XLogP1.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate (CID 138731923) is tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)COC1CN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is CLCHRYLBDXFXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-5-18-11(16)8-19-10-7-15(6-9(10)14)12(17)20-13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethoxy)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 138731923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).