5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid

C12H18N2O4 — CID 106362476

IUPAC5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCCCC2CO)on1
InChIInChI=1S/C12H18N2O4/c15-7-8-3-1-2-4-10(8)13-6-9-5-11(12(16)17)14-18-9/h5,8,10,13,15H,1-4,6-7H2,(H,16,17)
InChIKeyYEXSXTNFWJMCOB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.01
Rot. Bonds5

About 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106362476) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106362476
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCCCC2CO)on1
InChIInChI=1S/C12H18N2O4/c15-7-8-3-1-2-4-10(8)13-6-9-5-11(12(16)17)14-18-9/h5,8,10,13,15H,1-4,6-7H2,(H,16,17)
InChIKeyYEXSXTNFWJMCOB-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid (CID 106362476) is 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNC2CCCCC2CO)on1.
What is the InChIKey of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YEXSXTNFWJMCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-7-8-3-1-2-4-10(8)13-6-9-5-11(12(16)17)14-18-9/h5,8,10,13,15H,1-4,6-7H2,(H,16,17).
What are the key properties of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106362476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).