4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid

C13H17NO4 — CID 19996362

IUPAC4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid
SMILESCC(C)(C)ON(C=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-14(9-15)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyCUIUAXXNDVFEDB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.07
Rot. Bonds5

About 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid

4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid (PubChem CID 19996362) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid
PubChem CID19996362
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid
SMILESCC(C)(C)ON(C=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-14(9-15)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyCUIUAXXNDVFEDB-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid?
The IUPAC name of 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid (CID 19996362) is 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid is CC(C)(C)ON(C=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid?
The InChIKey is CUIUAXXNDVFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-14(9-15)8-10-4-6-11(7-5-10)12(16)17/h4-7,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid?
4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]benzoic acid is sourced from PubChem (CID 19996362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).