benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate

C12H14FNO3 — CID 166836214

IUPACbenzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate
SMILES[H]/N=C(\C[C@@H](F)CO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14FNO3/c13-10(7-15)6-11(14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2/b14-11+/t10-/m1/s1
InChIKeyIFAPQAAUQRADNV-PIYPRNMZSA-N
MW239.25 g/mol
LogP1.47
Rot. Bonds6

About benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate

benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate (PubChem CID 166836214) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate
PubChem CID166836214
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namebenzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate
SMILES[H]/N=C(\C[C@@H](F)CO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14FNO3/c13-10(7-15)6-11(14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2/b14-11+/t10-/m1/s1
InChIKeyIFAPQAAUQRADNV-PIYPRNMZSA-N
XLogP1.47
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-hydroxy-2-iminopentanoate
CID 174657612
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 3-carbamimidoylpentanoate
CID 138460777
ethyl 2-imino-4-phenylbutanoate
CID 89001230
dibenzyl 3-hydroxypentanedioate
CID 23067924
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate?
The IUPAC name of benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate (CID 166836214) is benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate.
What is the SMILES notation for benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate?
The canonical SMILES for benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate is [H]/N=C(\C[C@@H](F)CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate?
The InChIKey is IFAPQAAUQRADNV-PIYPRNMZSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10(7-15)6-11(14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2/b14-11+/t10-/m1/s1.
What are the key properties of benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate?
benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate has a molecular weight of 239.25 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate is sourced from PubChem (CID 166836214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).