2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid

C14H21NO3 — CID 167352402

IUPAC2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-9(15-18-8-13(16)17)14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-8H2,1H3,(H,16,17)/b15-9+
InChIKeyYJQSQCZOMJFDHF-OQLLNIDSSA-N
MW251.33 g/mol
LogP2.68
Rot. Bonds4

About 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid

2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid (PubChem CID 167352402) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid
PubChem CID167352402
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-9(15-18-8-13(16)17)14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-8H2,1H3,(H,16,17)/b15-9+
InChIKeyYJQSQCZOMJFDHF-OQLLNIDSSA-N
XLogP2.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid (CID 167352402) is 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid?
The InChIKey is YJQSQCZOMJFDHF-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(15-18-8-13(16)17)14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-8H2,1H3,(H,16,17)/b15-9+.
What are the key properties of 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid?
2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid has a molecular weight of 251.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(1-adamantyl)ethylideneamino]oxyacetic acid is sourced from PubChem (CID 167352402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).