4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

C12H18N2O4 — CID 106499638

IUPAC4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCc2ccon2)CC1
InChIInChI=1S/C12H18N2O4/c15-11(16)9-1-4-12(17,5-2-9)8-13-7-10-3-6-18-14-10/h3,6,9,13,17H,1-2,4-5,7-8H2,(H,15,16)
InChIKeyMADWRKPEKRFSNY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.77
Rot. Bonds5

About 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499638) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499638
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCc2ccon2)CC1
InChIInChI=1S/C12H18N2O4/c15-11(16)9-1-4-12(17,5-2-9)8-13-7-10-3-6-18-14-10/h3,6,9,13,17H,1-2,4-5,7-8H2,(H,15,16)
InChIKeyMADWRKPEKRFSNY-UHFFFAOYSA-N
XLogP0.77
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclohexyl-2-hydroxy-N-(3-isoxazolylmethyl)acetamide
CID 28395497
1-[2-(1,2-Oxazol-3-ylmethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79500813
1-[(1,2-Oxazol-3-ylmethylamino)methyl]cyclohexan-1-ol
CID 79502595
4-[(1,2-Oxazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79524890
2-(1,2-Oxazol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 81171069
1-[(1,2-Oxazol-3-ylmethylamino)methyl]cyclopentan-1-ol
CID 81171341
3-(1,2-Oxazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 81176690
4-[2-(1,2-Oxazol-3-ylmethylcarbamoylamino)ethyl]heptanoic acid
CID 81176793
4-[(1,2-Oxazol-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 81177117
1-(1,2-Oxazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 81177251
2-[(1,2-Oxazol-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 81177256
3-(1,2-Oxazol-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 81177646

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499638) is 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCc2ccon2)CC1.
What is the InChIKey of 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MADWRKPEKRFSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-11(16)9-1-4-12(17,5-2-9)8-13-7-10-3-6-18-14-10/h3,6,9,13,17H,1-2,4-5,7-8H2,(H,15,16).
What are the key properties of 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).