5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H20N2O5 — CID 107427532

IUPAC5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCOCCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H20N2O5/c1-2-3-6-18-7-4-5-13-11(15)10-8-9(12(16)17)14-19-10/h10H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyGYJFMZIUGWMZLF-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.54
Rot. Bonds9

About 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427532) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427532
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCOCCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H20N2O5/c1-2-3-6-18-7-4-5-13-11(15)10-8-9(12(16)17)14-19-10/h10H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyGYJFMZIUGWMZLF-UHFFFAOYSA-N
XLogP0.54
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427532) is 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCCCOCCCNC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is GYJFMZIUGWMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-2-3-6-18-7-4-5-13-11(15)10-8-9(12(16)17)14-19-10/h10H,2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).