3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid

C12H19NO5 — CID 63044373

IUPAC3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C2COCCO2)C1
InChIInChI=1S/C12H19NO5/c14-11(10-7-17-4-5-18-10)13-9-3-1-2-8(6-9)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeySCEXBXHXFJWYNR-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.16
Rot. Bonds3

About 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid

3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 63044373) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID63044373
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C2COCCO2)C1
InChIInChI=1S/C12H19NO5/c14-11(10-7-17-4-5-18-10)13-9-3-1-2-8(6-9)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeySCEXBXHXFJWYNR-UHFFFAOYSA-N
XLogP0.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolane-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032104
N-(4-hydroxycyclohexyl)-1,4-dioxane-2-carboxamide
CID 43427952
3-(oxolan-3-ylamino)cyclohexane-1-carboxylic acid
CID 63564342
N-piperidin-4-yl-1,4-dioxane-2-carboxamide
CID 43662827
(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
CID 154867362
3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235400
1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
CID 65351381
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192
N-(1-tert-butylpiperidin-4-yl)-1,4-dioxane-2-carboxamide
CID 47340962
N-cyclohexyloxirane-2-carboxamide
CID 560327
3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid
CID 65066194
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid (CID 63044373) is 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NC(=O)C2COCCO2)C1.
What is the InChIKey of 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SCEXBXHXFJWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-11(10-7-17-4-5-18-10)13-9-3-1-2-8(6-9)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid?
3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).