phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate

C17H17FO3 — CID 11119752

IUPACphenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate
SMILESC[C@@H](c1ccccc1F)[C@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C17H17FO3/c1-12(14-9-5-6-10-15(14)18)16(19)11-17(20)21-13-7-3-2-4-8-13/h2-10,12,16,19H,11H2,1H3/t12-,16+/m0/s1
InChIKeyVWYIQEKRCKLYSD-BLLLJJGKSA-N
MW288.32 g/mol
LogP3.29
Rot. Bonds5

About phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate

phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate (PubChem CID 11119752) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate.

Molecular Properties

Compound Namephenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate
PubChem CID11119752
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Namephenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate
SMILESC[C@@H](c1ccccc1F)[C@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C17H17FO3/c1-12(14-9-5-6-10-15(14)18)16(19)11-17(20)21-13-7-3-2-4-8-13/h2-10,12,16,19H,11H2,1H3/t12-,16+/m0/s1
InChIKeyVWYIQEKRCKLYSD-BLLLJJGKSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-hydroxybutanoate
CID 15128113
phenyl N-[1-(2-fluorophenyl)ethyl]carbamate
CID 60630442
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
phenyl 3,5-dimethylheptanoate
CID 142632376
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103257457
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249

Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate?
The IUPAC name of phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate (CID 11119752) is phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate.
What is the SMILES notation for phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate?
The canonical SMILES for phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate is C[C@@H](c1ccccc1F)[C@H](O)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate?
The InChIKey is VWYIQEKRCKLYSD-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H17FO3/c1-12(14-9-5-6-10-15(14)18)16(19)11-17(20)21-13-7-3-2-4-8-13/h2-10,12,16,19H,11H2,1H3/t12-,16+/m0/s1.
What are the key properties of phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate?
phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate has a molecular weight of 288.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate is sourced from PubChem (CID 11119752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).