[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C15H20BrNO7S — CID 10252562

IUPAC[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)[C@@H](Br)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H20BrNO7S/c1-7(18)24-6-8-9(11(19)15(2,3)4)17-13(20)10(23-5)14(17)25(21,22)12(8)16/h10,12,14H,6H2,1-5H3/t10-,12-,14+/m0/s1
InChIKeyRRQIYCAEFUMSQI-VHRBIJSZSA-N
MW438.30 g/mol
LogP0.75
Rot. Bonds4

About [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 10252562) has the molecular formula C15H20BrNO7S and a molecular weight of 438.30 g/mol. Its IUPAC name is [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID10252562
Molecular FormulaC15H20BrNO7S
Molecular Weight438.30 g/mol
Exact Mass437.01
IUPAC Name[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)[C@@H](Br)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H20BrNO7S/c1-7(18)24-6-8-9(11(19)15(2,3)4)17-13(20)10(23-5)14(17)25(21,22)12(8)16/h10,12,14H,6H2,1-5H3/t10-,12-,14+/m0/s1
InChIKeyRRQIYCAEFUMSQI-VHRBIJSZSA-N
XLogP0.75
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 10252562) is [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)[C@@H](Br)S(=O)(=O)[C@H]12.
What is the InChIKey of [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is RRQIYCAEFUMSQI-VHRBIJSZSA-N. The full InChI is InChI=1S/C15H20BrNO7S/c1-7(18)24-6-8-9(11(19)15(2,3)4)17-13(20)10(23-5)14(17)25(21,22)12(8)16/h10,12,14H,6H2,1-5H3/t10-,12-,14+/m0/s1.
What are the key properties of [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 438.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 10252562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).