2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid

C10H12N2O3 — CID 130481552

IUPAC2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
SMILESC#CC(Nc1nc(C(=O)O)co1)C(C)C
InChIInChI=1S/C10H12N2O3/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14)
InChIKeyANMBSGXFQCVXQA-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.44
Rot. Bonds4

About 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid

2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid (PubChem CID 130481552) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
PubChem CID130481552
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
SMILESC#CC(Nc1nc(C(=O)O)co1)C(C)C
InChIInChI=1S/C10H12N2O3/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14)
InChIKeyANMBSGXFQCVXQA-UHFFFAOYSA-N
XLogP1.44
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid (CID 130481552) is 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid is C#CC(Nc1nc(C(=O)O)co1)C(C)C.
What is the InChIKey of 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The InChIKey is ANMBSGXFQCVXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 130481552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).