tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate

C11H18FNO2 — CID 170433711

IUPACtert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate
SMILESC=C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h5H,1,6-8H2,2-4H3/t11-/m1/s1
InChIKeyJWUWVXWGZLTDSC-LLVKDONJSA-N
MW215.27 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate

tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate (PubChem CID 170433711) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate
PubChem CID170433711
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Nametert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate
SMILESC=C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h5H,1,6-8H2,2-4H3/t11-/m1/s1
InChIKeyJWUWVXWGZLTDSC-LLVKDONJSA-N
XLogP2.52
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 ≤ 52.52
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 (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate (CID 170433711) is tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate is C=C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is JWUWVXWGZLTDSC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h5H,1,6-8H2,2-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethenyl-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 170433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).