1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C14H23NO5 — CID 115441028

IUPAC1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2COCCO2)(C(=O)O)CC1
InChIInChI=1S/C14H23NO5/c1-10-2-4-14(5-3-10,13(17)18)9-15-12(16)11-8-19-6-7-20-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXPDMVVSCAYSOQN-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.80
Rot. Bonds4

About 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115441028) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115441028
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2COCCO2)(C(=O)O)CC1
InChIInChI=1S/C14H23NO5/c1-10-2-4-14(5-3-10,13(17)18)9-15-12(16)11-8-19-6-7-20-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXPDMVVSCAYSOQN-UHFFFAOYSA-N
XLogP0.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[[(2-methyloxolane-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440844
1-[[[5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442661
N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide
CID 63767249
1-[[[(2R)-oxolane-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104855915
N-[(1-aminocyclohexyl)methyl]-1,4-dioxane-2-carboxamide;hydrochloride
CID 119259789
4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115440948
1-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443035
1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601
4-methyl-1-[[(4-methylpiperidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114424364
4-methyl-1-[[(2-methylpiperidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106740478
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115441028) is 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)C2COCCO2)(C(=O)O)CC1.
What is the InChIKey of 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is XPDMVVSCAYSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-10-2-4-14(5-3-10,13(17)18)9-15-12(16)11-8-19-6-7-20-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).