2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid

C14H18N2O5 — CID 23299565

IUPAC2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid
SMILESNCCOCC1=NOC(c2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C14H18N2O5/c15-4-5-19-8-11-7-13(21-16-11)10-2-1-3-12(6-10)20-9-14(17)18/h1-3,6,13H,4-5,7-9,15H2,(H,17,18)
InChIKeyVTFPBGRLHSFBPT-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.94
Rot. Bonds8

About 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid

2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid (PubChem CID 23299565) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid
PubChem CID23299565
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid
SMILESNCCOCC1=NOC(c2cccc(OCC(=O)O)c2)C1
InChIInChI=1S/C14H18N2O5/c15-4-5-19-8-11-7-13(21-16-11)10-2-1-3-12(6-10)20-9-14(17)18/h1-3,6,13H,4-5,7-9,15H2,(H,17,18)
InChIKeyVTFPBGRLHSFBPT-UHFFFAOYSA-N
XLogP0.94
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid (CID 23299565) is 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid is NCCOCC1=NOC(c2cccc(OCC(=O)O)c2)C1.
What is the InChIKey of 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid?
The InChIKey is VTFPBGRLHSFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c15-4-5-19-8-11-7-13(21-16-11)10-2-1-3-12(6-10)20-9-14(17)18/h1-3,6,13H,4-5,7-9,15H2,(H,17,18).
What are the key properties of 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid?
2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-aminoethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 23299565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).