[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate

C14H18BrNO7 — CID 22857252

IUPAC[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)N2C[C@@H](OC(C)=O)[C@](Br)(OC(C)=O)[C@@H]12
InChIInChI=1S/C14H18BrNO7/c1-7(17)21-10-4-5-12(20)16-6-11(22-8(2)18)14(15,13(10)16)23-9(3)19/h10-11,13H,4-6H2,1-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyBEXFIEXQLOQIIE-OXHZDVMGSA-N
MW392.20 g/mol
LogP0.51
Rot. Bonds3

About [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate

[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate (PubChem CID 22857252) has the molecular formula C14H18BrNO7 and a molecular weight of 392.20 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
PubChem CID22857252
Molecular FormulaC14H18BrNO7
Molecular Weight392.20 g/mol
Exact Mass391.03
IUPAC Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)N2C[C@@H](OC(C)=O)[C@](Br)(OC(C)=O)[C@@H]12
InChIInChI=1S/C14H18BrNO7/c1-7(17)21-10-4-5-12(20)16-6-11(22-8(2)18)14(15,13(10)16)23-9(3)19/h10-11,13H,4-6H2,1-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyBEXFIEXQLOQIIE-OXHZDVMGSA-N
XLogP0.51
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate (CID 22857252) is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate is CC(=O)O[C@@H]1CCC(=O)N2C[C@@H](OC(C)=O)[C@](Br)(OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The InChIKey is BEXFIEXQLOQIIE-OXHZDVMGSA-N. The full InChI is InChI=1S/C14H18BrNO7/c1-7(17)21-10-4-5-12(20)16-6-11(22-8(2)18)14(15,13(10)16)23-9(3)19/h10-11,13H,4-6H2,1-3H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate has a molecular weight of 392.20 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-bromo-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate is sourced from PubChem (CID 22857252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).