[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate

C13H11BrO4 — CID 7882124

IUPAC[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Br)O[C@@H]1CCOC1=O
InChIInChI=1S/C13H11BrO4/c14-10-4-2-1-3-9(10)5-6-12(15)18-11-7-8-17-13(11)16/h1-6,11H,7-8H2/b6-5+/t11-/m1/s1
InChIKeyHTCZGEDSITZWIH-MVIFTORASA-N
MW311.13 g/mol
LogP2.32
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate

[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7882124) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7882124
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Br)O[C@@H]1CCOC1=O
InChIInChI=1S/C13H11BrO4/c14-10-4-2-1-3-9(10)5-6-12(15)18-11-7-8-17-13(11)16/h1-6,11H,7-8H2/b6-5+/t11-/m1/s1
InChIKeyHTCZGEDSITZWIH-MVIFTORASA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881464
[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907500
[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979905
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812286
(2-oxooxolan-3-yl) 3-(1,3-thiazol-4-yl)prop-2-enoate
CID 91942854
(2-oxooxolan-3-yl) (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 75364988
[(3R)-2-oxooxolan-3-yl] (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92929913
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid
CID 167364873
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7882124) is [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1Br)O[C@@H]1CCOC1=O.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is HTCZGEDSITZWIH-MVIFTORASA-N. The full InChI is InChI=1S/C13H11BrO4/c14-10-4-2-1-3-9(10)5-6-12(15)18-11-7-8-17-13(11)16/h1-6,11H,7-8H2/b6-5+/t11-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 311.13 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7882124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).