tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate

C9H13F2NO3 — CID 68770358

IUPACtert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1=O
InChIInChI=1S/C9H13F2NO3/c1-8(2,3)15-7(14)12-5-9(10,11)4-6(12)13/h4-5H2,1-3H3
InChIKeyIJAKXDVWLFVKIY-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.79
Rot. Bonds

About tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate (PubChem CID 68770358) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate
PubChem CID68770358
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Nametert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1=O
InChIInChI=1S/C9H13F2NO3/c1-8(2,3)15-7(14)12-5-9(10,11)4-6(12)13/h4-5H2,1-3H3
InChIKeyIJAKXDVWLFVKIY-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate (CID 68770358) is tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1=O.
What is the InChIKey of tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate?
The InChIKey is IJAKXDVWLFVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-8(2,3)15-7(14)12-5-9(10,11)4-6(12)13/h4-5H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 68770358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).