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

C11H18N2O4 — CID 107427166

IUPAC5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H18N2O4/c1-7(2)4-3-5-12-10(14)9-6-8(11(15)16)13-17-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyNORGKPGEDKJEOH-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.77
Rot. Bonds6

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

5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427166) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427166
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H18N2O4/c1-7(2)4-3-5-12-10(14)9-6-8(11(15)16)13-17-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyNORGKPGEDKJEOH-UHFFFAOYSA-N
XLogP0.77
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427166) is 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)CCCNC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is NORGKPGEDKJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-7(2)4-3-5-12-10(14)9-6-8(11(15)16)13-17-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).