3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid

C12H16ClNO3 — CID 14650290

IUPAC3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CONCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(15)16)8-17-14-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyLEJJZBMNMXGCMM-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.47
Rot. Bonds6

About 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid

3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid (PubChem CID 14650290) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid
PubChem CID14650290
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CONCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(15)16)8-17-14-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyLEJJZBMNMXGCMM-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid (CID 14650290) is 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid is CC(C)(CONCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid?
The InChIKey is LEJJZBMNMXGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,11(15)16)8-17-14-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid?
3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylamino]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 14650290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).