benzyl (4S)-4-fluoropentanoate

C12H15FO2 — CID 162416936

IUPACbenzyl (4S)-4-fluoropentanoate
SMILESC[C@H](F)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H15FO2/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyXIVJSJALZBPCIZ-JTQLQIEISA-N
MW210.25 g/mol
LogP2.87
Rot. Bonds5

About benzyl (4S)-4-fluoropentanoate

benzyl (4S)-4-fluoropentanoate (PubChem CID 162416936) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is benzyl (4S)-4-fluoropentanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-fluoropentanoate
PubChem CID162416936
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Namebenzyl (4S)-4-fluoropentanoate
SMILESC[C@H](F)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H15FO2/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyXIVJSJALZBPCIZ-JTQLQIEISA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxyhexanoate
CID 86132450
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
benzyl 4-amino-5-oxooctanoate
CID 123170480

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-fluoropentanoate?
The IUPAC name of benzyl (4S)-4-fluoropentanoate (CID 162416936) is benzyl (4S)-4-fluoropentanoate.
What is the SMILES notation for benzyl (4S)-4-fluoropentanoate?
The canonical SMILES for benzyl (4S)-4-fluoropentanoate is C[C@H](F)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-fluoropentanoate?
The InChIKey is XIVJSJALZBPCIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FO2/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of benzyl (4S)-4-fluoropentanoate?
benzyl (4S)-4-fluoropentanoate has a molecular weight of 210.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-fluoropentanoate is sourced from PubChem (CID 162416936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).