[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate

C15H19FO4 — CID 97250556

IUPAC[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate
SMILESCOc1ccc(F)cc1C(=O)O[C@@H](C)C1CCOCC1
InChIInChI=1S/C15H19FO4/c1-10(11-5-7-19-8-6-11)20-15(17)13-9-12(16)3-4-14(13)18-2/h3-4,9-11H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyWHTBGVQEIJNLNT-JTQLQIEISA-N
MW282.31 g/mol
LogP2.81
Rot. Bonds4

About [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate

[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate (PubChem CID 97250556) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate
PubChem CID97250556
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate
SMILESCOc1ccc(F)cc1C(=O)O[C@@H](C)C1CCOCC1
InChIInChI=1S/C15H19FO4/c1-10(11-5-7-19-8-6-11)20-15(17)13-9-12(16)3-4-14(13)18-2/h3-4,9-11H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyWHTBGVQEIJNLNT-JTQLQIEISA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate?
The IUPAC name of [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate (CID 97250556) is [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate.
What is the SMILES notation for [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate?
The canonical SMILES for [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate is COc1ccc(F)cc1C(=O)O[C@@H](C)C1CCOCC1.
What is the InChIKey of [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate?
The InChIKey is WHTBGVQEIJNLNT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FO4/c1-10(11-5-7-19-8-6-11)20-15(17)13-9-12(16)3-4-14(13)18-2/h3-4,9-11H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate?
[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate has a molecular weight of 282.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate is sourced from PubChem (CID 97250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).