[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate

C7H9BrO4 — CID 162412795

IUPAC[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C7H9BrO4/c1-4(8)6(9)12-5-2-3-11-7(5)10/h4-5H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyACGVWQUYVGBTPD-AKGZTFGVSA-N
MW237.05 g/mol
LogP0.63
Rot. Bonds2

About [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate

[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate (PubChem CID 162412795) has the molecular formula C7H9BrO4 and a molecular weight of 237.05 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate
PubChem CID162412795
Molecular FormulaC7H9BrO4
Molecular Weight237.05 g/mol
Exact Mass235.97
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C7H9BrO4/c1-4(8)6(9)12-5-2-3-11-7(5)10/h4-5H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyACGVWQUYVGBTPD-AKGZTFGVSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-oxooxolan-3-yl] 2-bromopropanoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate (CID 162412795) is [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate is CC(Br)C(=O)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate?
The InChIKey is ACGVWQUYVGBTPD-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H9BrO4/c1-4(8)6(9)12-5-2-3-11-7(5)10/h4-5H,2-3H2,1H3/t4?,5-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate?
[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate has a molecular weight of 237.05 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2-bromopropanoate is sourced from PubChem (CID 162412795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).