3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H18N4O4 — CID 106403135

IUPAC3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCc2ncon2)(C(=O)O)C1
InChIInChI=1S/C12H18N4O4/c1-8-3-2-4-12(5-8,10(17)18)15-11(19)13-6-9-14-7-20-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,15,19)
InChIKeyCMUZJSLHOQLCFV-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.90
Rot. Bonds4

About 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 106403135) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID106403135
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCc2ncon2)(C(=O)O)C1
InChIInChI=1S/C12H18N4O4/c1-8-3-2-4-12(5-8,10(17)18)15-11(19)13-6-9-14-7-20-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,15,19)
InChIKeyCMUZJSLHOQLCFV-UHFFFAOYSA-N
XLogP0.90
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 106403135) is 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)NCc2ncon2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is CMUZJSLHOQLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-3-2-4-12(5-8,10(17)18)15-11(19)13-6-9-14-7-20-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,15,19).
What are the key properties of 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106403135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).