tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate

C11H18FNO2 — CID 123593235

IUPACtert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C11H18FNO2/c1-5-8-6-13(7-9(8)12)10(14)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyOPWYKFZXKYYCIB-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.38
Rot. Bonds1

About tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123593235) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID123593235
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Nametert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=CC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C11H18FNO2/c1-5-8-6-13(7-9(8)12)10(14)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyOPWYKFZXKYYCIB-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate (CID 123593235) is tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OPWYKFZXKYYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-5-8-6-13(7-9(8)12)10(14)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123593235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).