methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate

C13H12FNO3 — CID 169003775

IUPACmethyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)NC(=O)c2cc(F)ccc21
InChIInChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)10-5-4-8(14)7-9(10)11(16)15-13/h3-5,7H,1,6H2,2H3,(H,15,16)/t13-/m0/s1
InChIKeySSASPCPHPLCJNY-ZDUSSCGKSA-N
MW249.24 g/mol
LogP1.51
Rot. Bonds3

About methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate

methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate (PubChem CID 169003775) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate
PubChem CID169003775
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)NC(=O)c2cc(F)ccc21
InChIInChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)10-5-4-8(14)7-9(10)11(16)15-13/h3-5,7H,1,6H2,2H3,(H,15,16)/t13-/m0/s1
InChIKeySSASPCPHPLCJNY-ZDUSSCGKSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate?
The IUPAC name of methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate (CID 169003775) is methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate is C=CC[C@]1(C(=O)OC)NC(=O)c2cc(F)ccc21.
What is the InChIKey of methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate?
The InChIKey is SSASPCPHPLCJNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)10-5-4-8(14)7-9(10)11(16)15-13/h3-5,7H,1,6H2,2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate?
methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylate is sourced from PubChem (CID 169003775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).