tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate

C11H17F2NO3 — CID 59853568

IUPACtert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(=O)C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyRUGHRUGUZBVUFM-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 59853568) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID59853568
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(=O)C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyRUGHRUGUZBVUFM-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate (CID 59853568) is tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate is CC(=O)C1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is RUGHRUGUZBVUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-7(15)8-5-11(12,13)6-14(8)9(16)17-10(2,3)4/h8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 59853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).