benzyl (3S)-4-bromo-3-hydroxybutanoate

C11H13BrO3 — CID 141383144

IUPACbenzyl (3S)-4-bromo-3-hydroxybutanoate
SMILESO=C(C[C@H](O)CBr)OCc1ccccc1
InChIInChI=1S/C11H13BrO3/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
InChIKeyMUDINVLNUWSPDH-JTQLQIEISA-N
MW273.13 g/mol
LogP1.88
Rot. Bonds5

About benzyl (3S)-4-bromo-3-hydroxybutanoate

benzyl (3S)-4-bromo-3-hydroxybutanoate (PubChem CID 141383144) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is benzyl (3S)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-bromo-3-hydroxybutanoate
PubChem CID141383144
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namebenzyl (3S)-4-bromo-3-hydroxybutanoate
SMILESO=C(C[C@H](O)CBr)OCc1ccccc1
InChIInChI=1S/C11H13BrO3/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
InChIKeyMUDINVLNUWSPDH-JTQLQIEISA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
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 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name of benzyl (3S)-4-bromo-3-hydroxybutanoate (CID 141383144) is benzyl (3S)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for benzyl (3S)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for benzyl (3S)-4-bromo-3-hydroxybutanoate is O=C(C[C@H](O)CBr)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is MUDINVLNUWSPDH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrO3/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)-4-bromo-3-hydroxybutanoate?
benzyl (3S)-4-bromo-3-hydroxybutanoate has a molecular weight of 273.13 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 141383144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).