ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate

C15H16FNO3 — CID 102154825

IUPACethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate
SMILESCCOC(=O)[C@@](C#N)(CCC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO3/c1-3-20-14(19)15(10-17,9-8-11(2)18)12-4-6-13(16)7-5-12/h4-7H,3,8-9H2,1-2H3/t15-/m1/s1
InChIKeyQZBQXTJRIBAKHZ-OAHLLOKOSA-N
MW277.30 g/mol
LogP2.52
Rot. Bonds6

About ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate

ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate (PubChem CID 102154825) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate
PubChem CID102154825
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Nameethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate
SMILESCCOC(=O)[C@@](C#N)(CCC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO3/c1-3-20-14(19)15(10-17,9-8-11(2)18)12-4-6-13(16)7-5-12/h4-7H,3,8-9H2,1-2H3/t15-/m1/s1
InChIKeyQZBQXTJRIBAKHZ-OAHLLOKOSA-N
XLogP2.52
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate (CID 102154825) is ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate is CCOC(=O)[C@@](C#N)(CCC(C)=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate?
The InChIKey is QZBQXTJRIBAKHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-3-20-14(19)15(10-17,9-8-11(2)18)12-4-6-13(16)7-5-12/h4-7H,3,8-9H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate?
ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate has a molecular weight of 277.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-(4-fluorophenyl)-5-oxohexanoate is sourced from PubChem (CID 102154825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).