2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C13H13BBrNO5 — CID 162407421

IUPAC2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB([C@@H](Br)C(=O)c2ccccc2)OC(=O)C1
InChIInChI=1S/C13H13BBrNO5/c1-16-7-10(17)20-14(21-11(18)8-16)13(15)12(19)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3/t13-/m0/s1
InChIKeySAVCXJACMYOUEW-ZDUSSCGKSA-N
MW353.97 g/mol
LogP0.69
Rot. Bonds3

About 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162407421) has the molecular formula C13H13BBrNO5 and a molecular weight of 353.97 g/mol. Its IUPAC name is 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162407421
Molecular FormulaC13H13BBrNO5
Molecular Weight353.97 g/mol
Exact Mass353.01
IUPAC Name2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB([C@@H](Br)C(=O)c2ccccc2)OC(=O)C1
InChIInChI=1S/C13H13BBrNO5/c1-16-7-10(17)20-14(21-11(18)8-16)13(15)12(19)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3/t13-/m0/s1
InChIKeySAVCXJACMYOUEW-ZDUSSCGKSA-N
XLogP0.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
benzoic acid;1,4-dimethylpiperazine
CID 166460840
2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 132542904
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
4-benzoylmorpholine-2,6-dione
CID 53273549
benzoic acid;1-methylpiperidin-4-one
CID 155024090
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
CID 132540338

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 162407421) is 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB([C@@H](Br)C(=O)c2ccccc2)OC(=O)C1.
What is the InChIKey of 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is SAVCXJACMYOUEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13BBrNO5/c1-16-7-10(17)20-14(21-11(18)8-16)13(15)12(19)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 353.97 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162407421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).