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

C4H5BrO4 — CID 153469297

IUPAC(3R)-3-bromo-3-formyloxypropanoic acid
SMILESO=CO[C@H](Br)CC(=O)O
InChIInChI=1S/C4H5BrO4/c5-3(9-2-6)1-4(7)8/h2-3H,1H2,(H,7,8)/t3-/m0/s1
InChIKeyZREIIQSJFXXOOE-VKHMYHEASA-N
MW196.98 g/mol
LogP0.36
Rot. Bonds4

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 CID153469297
Molecular FormulaC4H5BrO4
Molecular Weight196.98 g/mol
Exact Mass195.94
IUPAC Name(3R)-3-bromo-3-formyloxypropanoic acid
SMILESO=CO[C@H](Br)CC(=O)O
InChIInChI=1S/C4H5BrO4/c5-3(9-2-6)1-4(7)8/h2-3H,1H2,(H,7,8)/t3-/m0/s1
InChIKeyZREIIQSJFXXOOE-VKHMYHEASA-N
XLogP0.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.98
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formyloxy-3-hydroxypropanoic acid
CID 58523990
3-bromo-4-oxobutanoic acid;hydrobromide
CID 142656018
3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
dibromomethyl formate
CID 54320629
3-bromo-3-fluoropropanoic acid
CID 10986714
(2R)-2-bromobutanedioic acid
CID 6995506
3-amino-3-bromopropanoic acid
CID 88756244
2-(1,2-diformyloxyethylamino)butanedioic acid
CID 87160000
2-(1-formyloxyethoxy)acetic acid
CID 88859959
2-ethenoxybutanedioic acid
CID 139665249
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
3-methyl-6-oxohexanoic acid
CID 73196600

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).