3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid

C13H21NO4 — CID 55235400

IUPAC3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC2CCOCC2)C1
InChIInChI=1S/C13H21NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyILYQBIXWBHUNOP-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.17
Rot. Bonds3

About 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid

3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 55235400) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID55235400
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NC2CCOCC2)C1
InChIInChI=1S/C13H21NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyILYQBIXWBHUNOP-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549764
3-(cyclooctylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549818
3-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 83028917
3-(oxetan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550927
4-amino-3-methyl-N-(oxan-4-yl)cyclohexane-1-carboxamide
CID 62783524
cis-(1R,3S)-3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679065
3-(oxolan-3-ylamino)cyclohexane-1-carboxylic acid
CID 63564342
4-(cyclobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784542
3-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114156975
3-[(1-methylpiperidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783132
3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 63044373
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 55235400) is 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NC2CCOCC2)C1.
What is the InChIKey of 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ILYQBIXWBHUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55235400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).