(3R)-3-bromo-3-formyloxypropanoic acid

C₄H₅BrO₄ — CID 153469297

About (3R)-3-bromo-3-formyloxypropanoic acid

(3R)-3-bromo-3-formyloxypropanoic acid (PubChem CID 153469297) has the molecular formula C₄H₅BrO₄ and a molecular weight of 196.98 g/mol. Its IUPAC name is (3R)-3-bromo-3-formyloxypropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-bromo-3-formyloxypropanoic acid
• PubChem CID: 153469297
• Molecular Formula: C₄H₅BrO₄
• Molecular Weight: 196.98 g/mol
• Exact Mass: 195.94
• IUPAC Name: (3R)-3-bromo-3-formyloxypropanoic acid
• SMILES: O=CO[C@H](Br)CC(=O)O
• InChI: InChI=1S/C4H5BrO4/c5-3(9-2-6)1-4(7)8/h2-3H,1H2,(H,7,8)/t3-/m0/s1
• InChIKey: ZREIIQSJFXXOOE-VKHMYHEASA-N
• XLogP: 0.36
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.98
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-3-formyloxypropanoic acid?

The IUPAC name of (3R)-3-bromo-3-formyloxypropanoic acid (CID 153469297) is (3R)-3-bromo-3-formyloxypropanoic acid.

What is the SMILES notation for (3R)-3-bromo-3-formyloxypropanoic acid?

The canonical SMILES for (3R)-3-bromo-3-formyloxypropanoic acid is O=CO[C@H](Br)CC(=O)O.

What is the InChIKey of (3R)-3-bromo-3-formyloxypropanoic acid?

The InChIKey is ZREIIQSJFXXOOE-VKHMYHEASA-N. The full InChI is InChI=1S/C4H5BrO4/c5-3(9-2-6)1-4(7)8/h2-3H,1H2,(H,7,8)/t3-/m0/s1.

What are the key properties of (3R)-3-bromo-3-formyloxypropanoic acid?

(3R)-3-bromo-3-formyloxypropanoic acid has a molecular weight of 196.98 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-bromo-3-formyloxypropanoic acid is sourced from PubChem (CID 153469297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153469297 — identifiers, structure, computed properties (public domain)

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