tert-butyl (3S)-4-bromo-3-hydroxybutanoate

C8H15BrO3 — CID 139715643

IUPACtert-butyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CBr
InChIInChI=1S/C8H15BrO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyJOLRPTUDEYUBRN-LURJTMIESA-N
MW239.11 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl (3S)-4-bromo-3-hydroxybutanoate

tert-butyl (3S)-4-bromo-3-hydroxybutanoate (PubChem CID 139715643) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is tert-butyl (3S)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-bromo-3-hydroxybutanoate
PubChem CID139715643
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Nametert-butyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CBr
InChIInChI=1S/C8H15BrO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyJOLRPTUDEYUBRN-LURJTMIESA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name of tert-butyl (3S)-4-bromo-3-hydroxybutanoate (CID 139715643) is tert-butyl (3S)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-4-bromo-3-hydroxybutanoate is CC(C)(C)OC(=O)C[C@H](O)CBr.
What is the InChIKey of tert-butyl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is JOLRPTUDEYUBRN-LURJTMIESA-N. The full InChI is InChI=1S/C8H15BrO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of tert-butyl (3S)-4-bromo-3-hydroxybutanoate?
tert-butyl (3S)-4-bromo-3-hydroxybutanoate has a molecular weight of 239.11 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 139715643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).