5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H10N2O4 — CID 107427588

IUPAC5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC#CC(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C9H10N2O4/c1-3-5(2)10-8(12)7-4-6(9(13)14)11-15-7/h1,5,7H,4H2,2H3,(H,10,12)(H,13,14)
InChIKeyOYAPLNFBTVWDOI-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.65
Rot. Bonds3

About 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427588) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427588
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC#CC(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C9H10N2O4/c1-3-5(2)10-8(12)7-4-6(9(13)14)11-15-7/h1,5,7H,4H2,2H3,(H,10,12)(H,13,14)
InChIKeyOYAPLNFBTVWDOI-UHFFFAOYSA-N
XLogP-0.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426902
5-(1-methylsulfanylbutan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427545
5-(1-ethoxypropan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427031
5-[1-(oxolan-3-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427575
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106283544
5-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427037
5-(2-methoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427611
5-(4-methylpentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427166
5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426929
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427055
5-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427567

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427588) is 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is C#CC(C)NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is OYAPLNFBTVWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-3-5(2)10-8(12)7-4-6(9(13)14)11-15-7/h1,5,7H,4H2,2H3,(H,10,12)(H,13,14).
What are the key properties of 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).