propan-2-yl (3S)-4-bromo-3-hydroxybutanoate

C7H13BrO3 — CID 141383142

IUPACpropan-2-yl (3S)-4-bromo-3-hydroxybutanoate
SMILESCC(C)OC(=O)C[C@H](O)CBr
InChIInChI=1S/C7H13BrO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyWUFHKFWXUZJOTL-LURJTMIESA-N
MW225.08 g/mol
LogP1.08
Rot. Bonds4

About propan-2-yl (3S)-4-bromo-3-hydroxybutanoate

propan-2-yl (3S)-4-bromo-3-hydroxybutanoate (PubChem CID 141383142) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is propan-2-yl (3S)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-bromo-3-hydroxybutanoate
PubChem CID141383142
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Namepropan-2-yl (3S)-4-bromo-3-hydroxybutanoate
SMILESCC(C)OC(=O)C[C@H](O)CBr
InChIInChI=1S/C7H13BrO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyWUFHKFWXUZJOTL-LURJTMIESA-N
XLogP1.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.08
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

propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727
2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
CID 139975493
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
propan-2-yl 3-cyclopropyl-3-hydroxypropanoate
CID 171366843
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
CID 141450113
(3R)-4-bromo-3-hydroxybutanoate
CID 18610873
propan-2-yl (3R)-3-(dihydroxyamino)oxybutanoate
CID 89005667
(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
CID 71627707
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name of propan-2-yl (3S)-4-bromo-3-hydroxybutanoate (CID 141383142) is propan-2-yl (3S)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl (3S)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl (3S)-4-bromo-3-hydroxybutanoate is CC(C)OC(=O)C[C@H](O)CBr.
What is the InChIKey of propan-2-yl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is WUFHKFWXUZJOTL-LURJTMIESA-N. The full InChI is InChI=1S/C7H13BrO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-bromo-3-hydroxybutanoate?
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate has a molecular weight of 225.08 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 141383142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).