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

C9H10N2O3 — CID 106230962

IUPAC2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
SMILESC#CC(CC)Nc1nc(C(=O)O)co1
InChIInChI=1S/C9H10N2O3/c1-3-6(4-2)10-9-11-7(5-14-9)8(12)13/h1,5-6H,4H2,2H3,(H,10,11)(H,12,13)
InChIKeyLGDZXTQBIAFHDI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.20
Rot. Bonds4

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

2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid (PubChem CID 106230962) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
PubChem CID106230962
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
SMILESC#CC(CC)Nc1nc(C(=O)O)co1
InChIInChI=1S/C9H10N2O3/c1-3-6(4-2)10-9-11-7(5-14-9)8(12)13/h1,5-6H,4H2,2H3,(H,10,11)(H,12,13)
InChIKeyLGDZXTQBIAFHDI-UHFFFAOYSA-N
XLogP1.20
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.20
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

2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
CID 130481552
2-(1-phenylpropylamino)-1,3-oxazole-4-carboxylic acid
CID 113377258
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 114982862
2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 114161382
6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
CID 106231059
2-(3-fluoropropylamino)-1,3-oxazole-4-carboxylic acid
CID 166178227
N-pent-1-yn-3-yl-1,2-oxazole-3-carboxamide
CID 103579377
2-(2-piperidin-1-ylpropylamino)-1,3-oxazole-4-carboxylic acid
CID 113377235
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
N-pent-1-yn-3-ylaniline
CID 91154243
2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid
CID 107815533
2-[[(2R)-4-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 162036780

Frequently Asked Questions

What is the IUPAC name of 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid (CID 106230962) is 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid is C#CC(CC)Nc1nc(C(=O)O)co1.
What is the InChIKey of 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
The InChIKey is LGDZXTQBIAFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-3-6(4-2)10-9-11-7(5-14-9)8(12)13/h1,5-6H,4H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid?
2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 106230962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).