methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate

C13H17NO4 — CID 142514007

IUPACmethyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate
SMILESCOC(=NC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(16)14-11(17-4)9-6-5-7-10(15)8-9/h5-8,15H,1-4H3
InChIKeyVFJVJUWJLZZGPC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.72
Rot. Bonds1

About methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate

methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate (PubChem CID 142514007) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate
PubChem CID142514007
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate
SMILESCOC(=NC(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(16)14-11(17-4)9-6-5-7-10(15)8-9/h5-8,15H,1-4H3
InChIKeyVFJVJUWJLZZGPC-UHFFFAOYSA-N
XLogP2.72
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate?
The IUPAC name of methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate (CID 142514007) is methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate.
What is the SMILES notation for methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate?
The canonical SMILES for methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate is COC(=NC(=O)OC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate?
The InChIKey is VFJVJUWJLZZGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(16)14-11(17-4)9-6-5-7-10(15)8-9/h5-8,15H,1-4H3.
What are the key properties of methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate?
methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate has a molecular weight of 251.28 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate is sourced from PubChem (CID 142514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).