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

C14H17NO3Se — CID 155559546

IUPACmethyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
SMILESCCC(C)[C@@H](C(=O)OC)n1[se]c2ccccc2c1=O
InChIInChI=1S/C14H17NO3Se/c1-4-9(2)12(14(17)18-3)15-13(16)10-7-5-6-8-11(10)19-15/h5-9,12H,4H2,1-3H3/t9?,12-/m0/s1
InChIKeyARANKFFUJKYGSG-ACGXKRRESA-N
MW326.25 g/mol
LogP1.82
Rot. Bonds4

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

methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate (PubChem CID 155559546) has the molecular formula C14H17NO3Se and a molecular weight of 326.25 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
PubChem CID155559546
Molecular FormulaC14H17NO3Se
Molecular Weight326.25 g/mol
Exact Mass327.04
IUPAC Namemethyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
SMILESCCC(C)[C@@H](C(=O)OC)n1[se]c2ccccc2c1=O
InChIInChI=1S/C14H17NO3Se/c1-4-9(2)12(14(17)18-3)15-13(16)10-7-5-6-8-11(10)19-15/h5-9,12H,4H2,1-3H3/t9?,12-/m0/s1
InChIKeyARANKFFUJKYGSG-ACGXKRRESA-N
XLogP1.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.82
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)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate (CID 155559546) is methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate is CCC(C)[C@@H](C(=O)OC)n1[se]c2ccccc2c1=O.
What is the InChIKey of methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate?
The InChIKey is ARANKFFUJKYGSG-ACGXKRRESA-N. The full InChI is InChI=1S/C14H17NO3Se/c1-4-9(2)12(14(17)18-3)15-13(16)10-7-5-6-8-11(10)19-15/h5-9,12H,4H2,1-3H3/t9?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate?
methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate has a molecular weight of 326.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate is sourced from PubChem (CID 155559546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).