3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid

C14H19NO3 — CID 154180971

IUPAC3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid
SMILESCCC(ON(C)Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-13(11(2)14(16)17)18-15(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,17)
InChIKeyLVCATYRDTIJTMD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.82
Rot. Bonds6

About 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid

3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid (PubChem CID 154180971) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid
PubChem CID154180971
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid
SMILESCCC(ON(C)Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-13(11(2)14(16)17)18-15(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,17)
InChIKeyLVCATYRDTIJTMD-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid?
The IUPAC name of 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid (CID 154180971) is 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid is CCC(ON(C)Cc1ccccc1)=C(C)C(=O)O.
What is the InChIKey of 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid?
The InChIKey is LVCATYRDTIJTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-13(11(2)14(16)17)18-15(3)10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid?
3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]oxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 154180971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).