5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid

C11H17N3O4 — CID 114186494

IUPAC5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid
SMILESCc1nc(CCNCC2CCC(C(=O)O)O2)no1
InChIInChI=1S/C11H17N3O4/c1-7-13-10(14-18-7)4-5-12-6-8-2-3-9(17-8)11(15)16/h8-9,12H,2-6H2,1H3,(H,15,16)
InChIKeyZAEIZEMAGLWYDZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.14
Rot. Bonds6

About 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid

5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 114186494) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid
PubChem CID114186494
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid
SMILESCc1nc(CCNCC2CCC(C(=O)O)O2)no1
InChIInChI=1S/C11H17N3O4/c1-7-13-10(14-18-7)4-5-12-6-8-2-3-9(17-8)11(15)16/h8-9,12H,2-6H2,1H3,(H,15,16)
InChIKeyZAEIZEMAGLWYDZ-UHFFFAOYSA-N
XLogP0.14
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 114185670
5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103255665
2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]acetic acid
CID 106415961
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103267996
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545
5-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]oxolane-2-carboxylic acid
CID 103265519
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 103746439
5-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103243336
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
2-cyclopropyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]acetic acid
CID 106419572

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid (CID 114186494) is 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid is Cc1nc(CCNCC2CCC(C(=O)O)O2)no1.
What is the InChIKey of 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is ZAEIZEMAGLWYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7-13-10(14-18-7)4-5-12-6-8-2-3-9(17-8)11(15)16/h8-9,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid?
5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 114186494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).