3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid

C17H21NO6 — CID 141057557

IUPAC3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid
SMILESCCOC(=O)C1(CO)ON=C(Cc2ccccc2)C1CCC(=O)O
InChIInChI=1S/C17H21NO6/c1-2-23-16(22)17(11-19)13(8-9-15(20)21)14(18-24-17)10-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,20,21)
InChIKeyZTFDNHBZLNQIOP-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.39
Rot. Bonds8

About 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid

3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid (PubChem CID 141057557) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid
PubChem CID141057557
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid
SMILESCCOC(=O)C1(CO)ON=C(Cc2ccccc2)C1CCC(=O)O
InChIInChI=1S/C17H21NO6/c1-2-23-16(22)17(11-19)13(8-9-15(20)21)14(18-24-17)10-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,20,21)
InChIKeyZTFDNHBZLNQIOP-UHFFFAOYSA-N
XLogP1.39
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid (CID 141057557) is 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid is CCOC(=O)C1(CO)ON=C(Cc2ccccc2)C1CCC(=O)O.
What is the InChIKey of 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid?
The InChIKey is ZTFDNHBZLNQIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-2-23-16(22)17(11-19)13(8-9-15(20)21)14(18-24-17)10-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,20,21).
What are the key properties of 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid?
3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 141057557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).