methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate

C15H19FO4 — CID 139495493

IUPACmethyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate
SMILESCOC(=O)[C@@H](CCCC=O)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO4/c1-20-15(19)12(4-2-3-9-17)10-14(18)11-5-7-13(16)8-6-11/h5-9,12,14,18H,2-4,10H2,1H3/t12-,14+/m0/s1
InChIKeyARPBUSJWIKJLKO-GXTWGEPZSA-N
MW282.31 g/mol
LogP2.41
Rot. Bonds8

About methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate

methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate (PubChem CID 139495493) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate
PubChem CID139495493
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Namemethyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate
SMILESCOC(=O)[C@@H](CCCC=O)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO4/c1-20-15(19)12(4-2-3-9-17)10-14(18)11-5-7-13(16)8-6-11/h5-9,12,14,18H,2-4,10H2,1H3/t12-,14+/m0/s1
InChIKeyARPBUSJWIKJLKO-GXTWGEPZSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
CID 59568886
methyl 2-(4-fluorophenyl)-5-oxopentanoate
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methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
CID 111109844
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
CID 117242234

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate?
The IUPAC name of methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate (CID 139495493) is methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate is COC(=O)[C@@H](CCCC=O)C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate?
The InChIKey is ARPBUSJWIKJLKO-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19FO4/c1-20-15(19)12(4-2-3-9-17)10-14(18)11-5-7-13(16)8-6-11/h5-9,12,14,18H,2-4,10H2,1H3/t12-,14+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate?
methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate has a molecular weight of 282.31 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate is sourced from PubChem (CID 139495493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).