(3R)-4-bromo-3-hydroxybutanoate

C4H6BrO3- — CID 18610873

IUPAC(3R)-4-bromo-3-hydroxybutanoate
SMILESO=C([O-])C[C@@H](O)CBr
InChIInChI=1S/C4H7BrO3/c5-2-3(6)1-4(7)8/h3,6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1
InChIKeyWGNSGQNASYNCBU-GSVOUGTGSA-M
MW181.99 g/mol
LogP-1.12
Rot. Bonds3

About (3R)-4-bromo-3-hydroxybutanoate

(3R)-4-bromo-3-hydroxybutanoate (PubChem CID 18610873) has the molecular formula C4H6BrO3- and a molecular weight of 181.99 g/mol. Its IUPAC name is (3R)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Name(3R)-4-bromo-3-hydroxybutanoate
PubChem CID18610873
Molecular FormulaC4H6BrO3-
Molecular Weight181.99 g/mol
Exact Mass180.95
IUPAC Name(3R)-4-bromo-3-hydroxybutanoate
SMILESO=C([O-])C[C@@H](O)CBr
InChIInChI=1S/C4H7BrO3/c5-2-3(6)1-4(7)8/h3,6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1
InChIKeyWGNSGQNASYNCBU-GSVOUGTGSA-M
XLogP-1.12
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.99
LogP ≤ 5-1.12
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

(3S)-3-hydroxyhexanedioate
CID 20848934
magnesium bis(3-hydroxypentanoate)
CID 164775085
3,5,6-trihydroxyhexanoate
CID 22623307
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
3-hydroxydecanedioate
CID 20848938
(3S)-3-hydroxyoctanoate
CID 86308677
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium;propane-1,2,3-triol;acetate
CID 23700856

Frequently Asked Questions

What is the IUPAC name of (3R)-4-bromo-3-hydroxybutanoate?
The IUPAC name of (3R)-4-bromo-3-hydroxybutanoate (CID 18610873) is (3R)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for (3R)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for (3R)-4-bromo-3-hydroxybutanoate is O=C([O-])C[C@@H](O)CBr.
What is the InChIKey of (3R)-4-bromo-3-hydroxybutanoate?
The InChIKey is WGNSGQNASYNCBU-GSVOUGTGSA-M. The full InChI is InChI=1S/C4H7BrO3/c5-2-3(6)1-4(7)8/h3,6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1.
What are the key properties of (3R)-4-bromo-3-hydroxybutanoate?
(3R)-4-bromo-3-hydroxybutanoate has a molecular weight of 181.99 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 18610873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).