tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate

C9H13F4NO2 — CID 58361957

IUPACtert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H13F4NO2/c1-7(2,3)16-6(15)14-4-8(10,11)9(12,13)5-14/h4-5H2,1-3H3
InChIKeyLOENRPZRJYFABG-UHFFFAOYSA-N
MW243.20 g/mol
LogP2.51
Rot. Bonds

About tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate

tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate (PubChem CID 58361957) has the molecular formula C9H13F4NO2 and a molecular weight of 243.20 g/mol. Its IUPAC name is tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
PubChem CID58361957
Molecular FormulaC9H13F4NO2
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Nametert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H13F4NO2/c1-7(2,3)16-6(15)14-4-8(10,11)9(12,13)5-14/h4-5H2,1-3H3
InChIKeyLOENRPZRJYFABG-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate (CID 58361957) is tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The InChIKey is LOENRPZRJYFABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO2/c1-7(2,3)16-6(15)14-4-8(10,11)9(12,13)5-14/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate has a molecular weight of 243.20 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58361957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).