1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

C12H17N3O4 — CID 107496811

IUPAC1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC1OCCC1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H17N3O4/c1-8-9(2-5-19-8)11(16)13-3-4-15-6-10(12(17)18)14-7-15/h6-9H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyIVUNNGBFQSDWSP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.12
Rot. Bonds5

About 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496811) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496811
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC1OCCC1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H17N3O4/c1-8-9(2-5-19-8)11(16)13-3-4-15-6-10(12(17)18)14-7-15/h6-9H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyIVUNNGBFQSDWSP-UHFFFAOYSA-N
XLogP0.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid
CID 107496991
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107497388
1-[2-[[cyclopropyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496897
1-[2-(oxan-4-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497651
1-[2-[(2,3-dimethylpiperidine-1-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497496
1-[2-[[2-(cyclopropylamino)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500551
5-[[(2-methyloxolane-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099650
1-[2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498598
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[(3-ethylmorpholine-4-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497005
1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497422

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496811) is 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is CC1OCCC1C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is IVUNNGBFQSDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-9(2-5-19-8)11(16)13-3-4-15-6-10(12(17)18)14-7-15/h6-9H,2-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).