[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate

C13H18BrNO4 — CID 11739052

IUPAC[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@@H](CC(=C)Br)OC(C)=O
InChIInChI=1S/C13H18BrNO4/c1-5-6-15-11(12(18-4)13(15)17)10(7-8(2)14)19-9(3)16/h5,10-12H,1-2,6-7H2,3-4H3/t10-,11+,12-/m1/s1
InChIKeyRVSAUIUNTLTPOB-GRYCIOLGSA-N
MW332.19 g/mol
LogP1.63
Rot. Bonds7

About [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate

[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate (PubChem CID 11739052) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate
PubChem CID11739052
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@@H](CC(=C)Br)OC(C)=O
InChIInChI=1S/C13H18BrNO4/c1-5-6-15-11(12(18-4)13(15)17)10(7-8(2)14)19-9(3)16/h5,10-12H,1-2,6-7H2,3-4H3/t10-,11+,12-/m1/s1
InChIKeyRVSAUIUNTLTPOB-GRYCIOLGSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate?
The IUPAC name of [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate (CID 11739052) is [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate is C=CCN1C(=O)[C@H](OC)[C@@H]1[C@@H](CC(=C)Br)OC(C)=O.
What is the InChIKey of [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate?
The InChIKey is RVSAUIUNTLTPOB-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-5-6-15-11(12(18-4)13(15)17)10(7-8(2)14)19-9(3)16/h5,10-12H,1-2,6-7H2,3-4H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate?
[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate has a molecular weight of 332.19 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate is sourced from PubChem (CID 11739052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).