2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid

C15H19NO3 — CID 150567441

IUPAC2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid
SMILESCC(C)(ONC1=CC(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-15(2,14(17)18)19-16-13-9-12(10-13)8-11-6-4-3-5-7-11/h3-7,9,12,16H,8,10H2,1-2H3,(H,17,18)
InChIKeyILCWLPIMAYSWCL-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.52
Rot. Bonds6

About 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid

2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid (PubChem CID 150567441) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid
PubChem CID150567441
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid
SMILESCC(C)(ONC1=CC(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-15(2,14(17)18)19-16-13-9-12(10-13)8-11-6-4-3-5-7-11/h3-7,9,12,16H,8,10H2,1-2H3,(H,17,18)
InChIKeyILCWLPIMAYSWCL-UHFFFAOYSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid (CID 150567441) is 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid is CC(C)(ONC1=CC(Cc2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid?
The InChIKey is ILCWLPIMAYSWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,14(17)18)19-16-13-9-12(10-13)8-11-6-4-3-5-7-11/h3-7,9,12,16H,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid?
2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylcyclobuten-1-yl)amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 150567441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).