methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate

C11H11NO3Se — CID 10684430

IUPACmethyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
SMILESCOC(=O)[C@H](C)n1[se]c2ccccc2c1=O
InChIInChI=1S/C11H11NO3Se/c1-7(11(14)15-2)12-10(13)8-5-3-4-6-9(8)16-12/h3-7H,1-2H3/t7-/m0/s1
InChIKeySPTFJYDLVLRHIX-ZETCQYMHSA-N
MW284.17 g/mol
LogP0.79
Rot. Bonds2

About methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate

methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate (PubChem CID 10684430) has the molecular formula C11H11NO3Se and a molecular weight of 284.17 g/mol. Its IUPAC name is methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
PubChem CID10684430
Molecular FormulaC11H11NO3Se
Molecular Weight284.17 g/mol
Exact Mass284.99
IUPAC Namemethyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
SMILESCOC(=O)[C@H](C)n1[se]c2ccccc2c1=O
InChIInChI=1S/C11H11NO3Se/c1-7(11(14)15-2)12-10(13)8-5-3-4-6-9(8)16-12/h3-7H,1-2H3/t7-/m0/s1
InChIKeySPTFJYDLVLRHIX-ZETCQYMHSA-N
XLogP0.79
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate (CID 10684430) is methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate is COC(=O)[C@H](C)n1[se]c2ccccc2c1=O.
What is the InChIKey of methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate?
The InChIKey is SPTFJYDLVLRHIX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11NO3Se/c1-7(11(14)15-2)12-10(13)8-5-3-4-6-9(8)16-12/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate?
methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate has a molecular weight of 284.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate is sourced from PubChem (CID 10684430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).