[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

C12H19FO3 — CID 72700986

IUPAC[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(F)O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C12H19FO3/c1-9(2)6-5-7-11(4)12(13,16-11)8-15-10(3)14/h6H,5,7-8H2,1-4H3/t11-,12+/m1/s1
InChIKeyXIBGINIHGPKOSR-NEPJUHHUSA-N
MW230.28 g/mol
LogP2.75
Rot. Bonds5

About [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (PubChem CID 72700986) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
PubChem CID72700986
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(F)O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C12H19FO3/c1-9(2)6-5-7-11(4)12(13,16-11)8-15-10(3)14/h6H,5,7-8H2,1-4H3/t11-,12+/m1/s1
InChIKeyXIBGINIHGPKOSR-NEPJUHHUSA-N
XLogP2.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (CID 72700986) is [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is CC(=O)OC[C@]1(F)O[C@]1(C)CCC=C(C)C.
What is the InChIKey of [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The InChIKey is XIBGINIHGPKOSR-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19FO3/c1-9(2)6-5-7-11(4)12(13,16-11)8-15-10(3)14/h6H,5,7-8H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
[(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate has a molecular weight of 230.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-fluoro-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is sourced from PubChem (CID 72700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).