2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid

C12H12N2O4 — CID 79274943

IUPAC2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C12H12N2O4/c1-2-5-14(7-11(15)16)12(17)9-6-10(18-13-9)8-3-4-8/h1,6,8H,3-5,7H2,(H,15,16)
InChIKeyBJDZJAAVYGBMLZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.71
Rot. Bonds5

About 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid

2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79274943) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79274943
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C12H12N2O4/c1-2-5-14(7-11(15)16)12(17)9-6-10(18-13-9)8-3-4-8/h1,6,8H,3-5,7H2,(H,15,16)
InChIKeyBJDZJAAVYGBMLZ-UHFFFAOYSA-N
XLogP0.71
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264559
2-[cyclopentyl-(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 60826942
2-[tert-butyl-(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 79265864
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
5-cyclopropyl-N-ethyl-N-(3-hydroxypropyl)-1,2-oxazole-3-carboxamide
CID 115771332
N-butyl-5-cyclopropyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
CID 55026114
bis(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 175316695
tert-butyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetate
CID 60618706
2-[prop-2-ynyl(1,2,5-thiadiazole-3-carbonyl)amino]acetic acid
CID 79274237
2-[cyclopropylmethyl-(5-methyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 43655885
2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55152096

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid (CID 79274943) is 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(C2CC2)on1.
What is the InChIKey of 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is BJDZJAAVYGBMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-5-14(7-11(15)16)12(17)9-6-10(18-13-9)8-3-4-8/h1,6,8H,3-5,7H2,(H,15,16).
What are the key properties of 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 248.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).