3-[(E)-1-phenylpropylideneamino]oxypropanoic acid

C12H15NO3 — CID 14641206

IUPAC3-[(E)-1-phenylpropylideneamino]oxypropanoic acid
SMILESCC/C(=N\OCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-11(10-6-4-3-5-7-10)13-16-9-8-12(14)15/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11+
InChIKeyHOSKPWZHRZYXBK-ACCUITESSA-N
MW221.26 g/mol
LogP2.29
Rot. Bonds6

About 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid

3-[(E)-1-phenylpropylideneamino]oxypropanoic acid (PubChem CID 14641206) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-1-phenylpropylideneamino]oxypropanoic acid
PubChem CID14641206
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[(E)-1-phenylpropylideneamino]oxypropanoic acid
SMILESCC/C(=N\OCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-11(10-6-4-3-5-7-10)13-16-9-8-12(14)15/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11+
InChIKeyHOSKPWZHRZYXBK-ACCUITESSA-N
XLogP2.29
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid (CID 14641206) is 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid is CC/C(=N\OCCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid?
The InChIKey is HOSKPWZHRZYXBK-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11(10-6-4-3-5-7-10)13-16-9-8-12(14)15/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11+.
What are the key properties of 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid?
3-[(E)-1-phenylpropylideneamino]oxypropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-phenylpropylideneamino]oxypropanoic acid is sourced from PubChem (CID 14641206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).