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

C13H16N2O4 — CID 82345297

IUPACpropan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C)OC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C13H16N2O4/c1-7(2)18-12(16)8(3)15-11-9(14)5-4-6-10(11)19-13(15)17/h4-8H,14H2,1-3H3
InChIKeyOQKPTNWTRIGIIU-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.69
Rot. Bonds3

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

propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 82345297) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID82345297
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namepropan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C)OC(=O)C(C)n1c(=O)oc2cccc(N)c21
InChIInChI=1S/C13H16N2O4/c1-7(2)18-12(16)8(3)15-11-9(14)5-4-6-10(11)19-13(15)17/h4-8H,14H2,1-3H3
InChIKeyOQKPTNWTRIGIIU-UHFFFAOYSA-N
XLogP1.69
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.69
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 propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 82345297) is propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(C)OC(=O)C(C)n1c(=O)oc2cccc(N)c21.
What is the InChIKey of propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is OQKPTNWTRIGIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)18-12(16)8(3)15-11-9(14)5-4-6-10(11)19-13(15)17/h4-8H,14H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate?
propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 264.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 82345297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).