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

C10H16N2O4 — CID 107426614

IUPAC5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H16N2O4/c1-6(2)3-4-11-9(13)8-5-7(10(14)15)12-16-8/h6,8H,3-5H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyQWFNECXLWARNCF-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.38
Rot. Bonds5

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

5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426614) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426614
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H16N2O4/c1-6(2)3-4-11-9(13)8-5-7(10(14)15)12-16-8/h6,8H,3-5H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyQWFNECXLWARNCF-UHFFFAOYSA-N
XLogP0.38
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426614) is 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)CCNC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is QWFNECXLWARNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(2)3-4-11-9(13)8-5-7(10(14)15)12-16-8/h6,8H,3-5H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).