(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H18N2O6 — CID 71580978

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C15H18N2O6/c1-8(16-14(20)23-15(2,3)4)12(18)21-9-6-5-7-10-11(9)17-13(19)22-10/h5-8H,1-4H3,(H,16,20)(H,17,19)
InChIKeyAHAJJMZUFIFTDU-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.94
Rot. Bonds3

About (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71580978) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID71580978
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C15H18N2O6/c1-8(16-14(20)23-15(2,3)4)12(18)21-9-6-5-7-10-11(9)17-13(19)22-10/h5-8H,1-4H3,(H,16,20)(H,17,19)
InChIKeyAHAJJMZUFIFTDU-UHFFFAOYSA-N
XLogP1.94
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71580978) is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AHAJJMZUFIFTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-8(16-14(20)23-15(2,3)4)12(18)21-9-6-5-7-10-11(9)17-13(19)22-10/h5-8H,1-4H3,(H,16,20)(H,17,19).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 322.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71580978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).