(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid

C15H21FO4 — CID 139490254

IUPAC(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
SMILESCO[C@H](C[C@H](CCCCO)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO4/c1-20-14(11-5-7-13(16)8-6-11)10-12(15(18)19)4-2-3-9-17/h5-8,12,14,17H,2-4,9-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyXFUOOAKSMZIJEO-GXTWGEPZSA-N
MW284.33 g/mol
LogP2.77
Rot. Bonds9

About (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid

(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid (PubChem CID 139490254) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
PubChem CID139490254
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
SMILESCO[C@H](C[C@H](CCCCO)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FO4/c1-20-14(11-5-7-13(16)8-6-11)10-12(15(18)19)4-2-3-9-17/h5-8,12,14,17H,2-4,9-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyXFUOOAKSMZIJEO-GXTWGEPZSA-N
XLogP2.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
CID 68841276
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxy-6-[methyl(thiophen-2-yl)amino]hexanamide
CID 87136092
N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
CID 70288235
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
(2S)-2-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
CID 87596608
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 52946921
2-(4-fluorophenyl)heptanoic acid
CID 79435490
3-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylbutanamide
CID 120502200
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid?
The IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid (CID 139490254) is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid?
The canonical SMILES for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid is CO[C@H](C[C@H](CCCCO)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid?
The InChIKey is XFUOOAKSMZIJEO-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21FO4/c1-20-14(11-5-7-13(16)8-6-11)10-12(15(18)19)4-2-3-9-17/h5-8,12,14,17H,2-4,9-10H2,1H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid?
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid has a molecular weight of 284.33 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid is sourced from PubChem (CID 139490254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).