methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate

C11H12N2O4 — CID 82345286

IUPACmethyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C11H12N2O4/c1-6(10(14)16-2)13-9-7(12)4-3-5-8(9)17-11(13)15/h3-6H,12H2,1-2H3
InChIKeyAHLQSCYROJCIFX-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.91
Rot. Bonds2

About methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate

methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 82345286) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID82345286
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C11H12N2O4/c1-6(10(14)16-2)13-9-7(12)4-3-5-8(9)17-11(13)15/h3-6H,12H2,1-2H3
InChIKeyAHLQSCYROJCIFX-UHFFFAOYSA-N
XLogP0.91
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 82345286) is methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is COC(=O)C(C)n1c(=O)oc2cccc(N)c21.
What is the InChIKey of methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is AHLQSCYROJCIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6(10(14)16-2)13-9-7(12)4-3-5-8(9)17-11(13)15/h3-6H,12H2,1-2H3.
What are the key properties of methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 236.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 82345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).