benzyl (3S)-3-hydroxy-4-iodobutanoate

C11H13IO3 — CID 141383143

IUPACbenzyl (3S)-3-hydroxy-4-iodobutanoate
SMILESO=C(C[C@H](O)CI)OCc1ccccc1
InChIInChI=1S/C11H13IO3/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2/t10-/m0/s1
InChIKeyLYMXHADFTCYODZ-JTQLQIEISA-N
MW320.13 g/mol
LogP1.92
Rot. Bonds5

About benzyl (3S)-3-hydroxy-4-iodobutanoate

benzyl (3S)-3-hydroxy-4-iodobutanoate (PubChem CID 141383143) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxy-4-iodobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxy-4-iodobutanoate
PubChem CID141383143
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Namebenzyl (3S)-3-hydroxy-4-iodobutanoate
SMILESO=C(C[C@H](O)CI)OCc1ccccc1
InChIInChI=1S/C11H13IO3/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2/t10-/m0/s1
InChIKeyLYMXHADFTCYODZ-JTQLQIEISA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxy-4-iodobutanoate?
The IUPAC name of benzyl (3S)-3-hydroxy-4-iodobutanoate (CID 141383143) is benzyl (3S)-3-hydroxy-4-iodobutanoate.
What is the SMILES notation for benzyl (3S)-3-hydroxy-4-iodobutanoate?
The canonical SMILES for benzyl (3S)-3-hydroxy-4-iodobutanoate is O=C(C[C@H](O)CI)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-hydroxy-4-iodobutanoate?
The InChIKey is LYMXHADFTCYODZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13IO3/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2/t10-/m0/s1.
What are the key properties of benzyl (3S)-3-hydroxy-4-iodobutanoate?
benzyl (3S)-3-hydroxy-4-iodobutanoate has a molecular weight of 320.13 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxy-4-iodobutanoate is sourced from PubChem (CID 141383143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).