4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid

C13H22N2O5 — CID 115293125

IUPAC4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NC1CCCCC1O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O5/c16-10-4-2-1-3-9(10)14-12(19)15-13(11(17)18)5-7-20-8-6-13/h9-10,16H,1-8H2,(H,17,18)(H2,14,15,19)
InChIKeyHSRWKIQHUVOYRG-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.22
Rot. Bonds3

About 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid

4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293125) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid
PubChem CID115293125
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NC1CCCCC1O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O5/c16-10-4-2-1-3-9(10)14-12(19)15-13(11(17)18)5-7-20-8-6-13/h9-10,16H,1-8H2,(H,17,18)(H2,14,15,19)
InChIKeyHSRWKIQHUVOYRG-UHFFFAOYSA-N
XLogP0.22
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-2-(oxan-2-ylmethylcarbamoylamino)pentanoic acid
CID 55013243
(2S,3S)-3-methyl-2-(oxan-2-ylmethylcarbamoylamino)pentanoic acid
CID 55013421
(2S)-3-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 55013466
(2S)-3-methyl-2-(oxan-2-ylmethylcarbamoylamino)pentanoic acid
CID 55013557
4-Hydroxy-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 55013558
(2S)-2-[(2-hydroxycyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 55063990
4-Hydroxy-2-[(2-hydroxycyclohexyl)carbamoylamino]butanoic acid
CID 55064036
3-Methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 60707508
2-Methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 60710145
1-(Oxan-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61202591
4-Hydroxy-2-[(4-hydroxycyclohexyl)carbamoylamino]butanoic acid
CID 61228911
4-Hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436289

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid (CID 115293125) is 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid is O=C(NC1CCCCC1O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid?
The InChIKey is HSRWKIQHUVOYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-10-4-2-1-3-9(10)14-12(19)15-13(11(17)18)5-7-20-8-6-13/h9-10,16H,1-8H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid?
4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclohexyl)carbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).