1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid

C12H16N4O3 — CID 107500546

IUPAC1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C(=O)NCCn1cnc(C(=O)O)c1)=C1CNC1
InChIInChI=1S/C12H16N4O3/c1-8(9-4-13-5-9)11(17)14-2-3-16-6-10(12(18)19)15-7-16/h6-7,13H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyWYGYXRPMAOOAQG-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.38
Rot. Bonds5

About 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107500546) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107500546
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C(=O)NCCn1cnc(C(=O)O)c1)=C1CNC1
InChIInChI=1S/C12H16N4O3/c1-8(9-4-13-5-9)11(17)14-2-3-16-6-10(12(18)19)15-7-16/h6-7,13H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyWYGYXRPMAOOAQG-UHFFFAOYSA-N
XLogP-0.38
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1H-imidazole-4-carboxylic acid
CID 138689876
1-(2-(((tert-butoxy)carbonyl)amino)ethyl)-1H-imidazole-4-carboxylic acid
CID 107495580
8-oxo-7H,8H-imidazo(1,2-a)pyrazine-2-carboxylic acid
CID 117274056
1-{[(tert-butoxy)carbamoyl]methyl}-1H-imidazole-5-carboxylic acid
CID 155978273
1-(2-aminoethyl)-1H-imidazole-4-carboxylic acid dihydrochloride
CID 165991345
1-(2-aminoethyl)-1H-imidazole-5-carboxylic acid dihydrochloride
CID 166000411
2-(Aminomethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 20439331
1-tert-Butyl-1H-imidazole-4-carboxylic acid
CID 45082652
1-(Azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138689930
2-Methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
CID 65173006
1-(2-aminoethyl)-1H-imidazole-5-carboxylic acid
CID 83479766
1-[2-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 105918860

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid (CID 107500546) is 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid is CC(C(=O)NCCn1cnc(C(=O)O)c1)=C1CNC1.
What is the InChIKey of 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is WYGYXRPMAOOAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8(9-4-13-5-9)11(17)14-2-3-16-6-10(12(18)19)15-7-16/h6-7,13H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107500546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).