[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate

C14H14BrNO3 — CID 15282392

IUPAC[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
SMILESC=CCN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-3-8-16-12(10-6-4-5-7-11(10)15)13(14(16)18)19-9(2)17/h3-7,12-13H,1,8H2,2H3/t12-,13+/m1/s1
InChIKeyJBENTFOFAIIPFH-OLZOCXBDSA-N
MW324.17 g/mol
LogP2.45
Rot. Bonds4

About [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate

[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate (PubChem CID 15282392) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
PubChem CID15282392
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
SMILESC=CCN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1Br
InChIInChI=1S/C14H14BrNO3/c1-3-8-16-12(10-6-4-5-7-11(10)15)13(14(16)18)19-9(2)17/h3-7,12-13H,1,8H2,2H3/t12-,13+/m1/s1
InChIKeyJBENTFOFAIIPFH-OLZOCXBDSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate (CID 15282392) is [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate is C=CCN1C(=O)[C@@H](OC(C)=O)[C@H]1c1ccccc1Br.
What is the InChIKey of [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate?
The InChIKey is JBENTFOFAIIPFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-8-16-12(10-6-4-5-7-11(10)15)13(14(16)18)19-9(2)17/h3-7,12-13H,1,8H2,2H3/t12-,13+/m1/s1.
What are the key properties of [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate?
[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate has a molecular weight of 324.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate is sourced from PubChem (CID 15282392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).