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

C17H22N2O6 — CID 71580979

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C17H22N2O6/c1-9(2)12(18-16(22)25-17(3,4)5)14(20)23-10-7-6-8-11-13(10)19-15(21)24-11/h6-9,12H,1-5H3,(H,18,22)(H,19,21)
InChIKeyHFEZTZIGAQWZAW-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.58
Rot. Bonds4

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

(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 71580979) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID71580979
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C17H22N2O6/c1-9(2)12(18-16(22)25-17(3,4)5)14(20)23-10-7-6-8-11-13(10)19-15(21)24-11/h6-9,12H,1-5H3,(H,18,22)(H,19,21)
InChIKeyHFEZTZIGAQWZAW-UHFFFAOYSA-N
XLogP2.58
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.58
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) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 71580979) is (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(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) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is HFEZTZIGAQWZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9(2)12(18-16(22)25-17(3,4)5)14(20)23-10-7-6-8-11-13(10)19-15(21)24-11/h6-9,12H,1-5H3,(H,18,22)(H,19,21).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 350.37 g/mol, XLogP of 2.58, 4 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) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 71580979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).