4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid

C13H14N2O4 — CID 103259736

IUPAC4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCc2ccon2)cc1
InChIInChI=1S/C13H14N2O4/c16-13(17)10-1-3-12(4-2-10)18-8-6-14-9-11-5-7-19-15-11/h1-5,7,14H,6,8-9H2,(H,16,17)
InChIKeyZFLXBAKABWXVLV-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.54
Rot. Bonds7

About 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid

4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid (PubChem CID 103259736) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid
PubChem CID103259736
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCc2ccon2)cc1
InChIInChI=1S/C13H14N2O4/c16-13(17)10-1-3-12(4-2-10)18-8-6-14-9-11-5-7-19-15-11/h1-5,7,14H,6,8-9H2,(H,16,17)
InChIKeyZFLXBAKABWXVLV-UHFFFAOYSA-N
XLogP1.54
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylic acid
CID 81177066
4-[2-(furan-3-ylmethylamino)ethoxy]benzoic acid
CID 103267862
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
2-methoxy-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 62544782
4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
CID 103244798
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
methyl 6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 81170020

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid (CID 103259736) is 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid is O=C(O)c1ccc(OCCNCc2ccon2)cc1.
What is the InChIKey of 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is ZFLXBAKABWXVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(17)10-1-3-12(4-2-10)18-8-6-14-9-11-5-7-19-15-11/h1-5,7,14H,6,8-9H2,(H,16,17).
What are the key properties of 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid?
4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103259736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).