(3S)-3-acetyloxy-4-bromobutanoic acid

C6H9BrO4 — CID 2733880

IUPAC(3S)-3-acetyloxy-4-bromobutanoic acid
SMILESCC(=O)O[C@H](CBr)CC(=O)O
InChIInChI=1S/C6H9BrO4/c1-4(8)11-5(3-7)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyRYWNWBFHMUEPNO-YFKPBYRVSA-N
MW225.04 g/mol
LogP0.79
Rot. Bonds4

About (3S)-3-acetyloxy-4-bromobutanoic acid

(3S)-3-acetyloxy-4-bromobutanoic acid (PubChem CID 2733880) has the molecular formula C6H9BrO4 and a molecular weight of 225.04 g/mol. Its IUPAC name is (3S)-3-acetyloxy-4-bromobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetyloxy-4-bromobutanoic acid
PubChem CID2733880
Molecular FormulaC6H9BrO4
Molecular Weight225.04 g/mol
Exact Mass223.97
IUPAC Name(3S)-3-acetyloxy-4-bromobutanoic acid
SMILESCC(=O)O[C@H](CBr)CC(=O)O
InChIInChI=1S/C6H9BrO4/c1-4(8)11-5(3-7)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyRYWNWBFHMUEPNO-YFKPBYRVSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 50.79
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 (3S)-3-acetyloxy-4-bromobutanoic acid?
The IUPAC name of (3S)-3-acetyloxy-4-bromobutanoic acid (CID 2733880) is (3S)-3-acetyloxy-4-bromobutanoic acid.
What is the SMILES notation for (3S)-3-acetyloxy-4-bromobutanoic acid?
The canonical SMILES for (3S)-3-acetyloxy-4-bromobutanoic acid is CC(=O)O[C@H](CBr)CC(=O)O.
What is the InChIKey of (3S)-3-acetyloxy-4-bromobutanoic acid?
The InChIKey is RYWNWBFHMUEPNO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9BrO4/c1-4(8)11-5(3-7)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (3S)-3-acetyloxy-4-bromobutanoic acid?
(3S)-3-acetyloxy-4-bromobutanoic acid has a molecular weight of 225.04 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloxy-4-bromobutanoic acid is sourced from PubChem (CID 2733880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).