prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

C13H18FNO3 — CID 67792755

IUPACprop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C13H18FNO3/c1-4-5-18-13(17)15-8-11(14)7-12(15)6-9(2)10(3)16/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t11?,12-/m1/s1
InChIKeyXXXDJZHNWSURRO-JZLSHIOGSA-N
MW255.29 g/mol
LogP2.26
Rot. Bonds4

About prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 67792755) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID67792755
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameprop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C13H18FNO3/c1-4-5-18-13(17)15-8-11(14)7-12(15)6-9(2)10(3)16/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t11?,12-/m1/s1
InChIKeyXXXDJZHNWSURRO-JZLSHIOGSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 67792755) is prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C(C)=O.
What is the InChIKey of prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is XXXDJZHNWSURRO-JZLSHIOGSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-5-18-13(17)15-8-11(14)7-12(15)6-9(2)10(3)16/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t11?,12-/m1/s1.
What are the key properties of prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67792755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).