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

C12H18N2O4 — CID 103262940

IUPAC5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCCCCC2O)on1
InChIInChI=1S/C12H18N2O4/c15-11-5-3-1-2-4-9(11)13-7-8-6-10(12(16)17)14-18-8/h6,9,11,13,15H,1-5,7H2,(H,16,17)
InChIKeyZRNCRVWXTVOEHU-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.16
Rot. Bonds4

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

5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103262940) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103262940
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCCCCC2O)on1
InChIInChI=1S/C12H18N2O4/c15-11-5-3-1-2-4-9(11)13-7-8-6-10(12(16)17)14-18-8/h6,9,11,13,15H,1-5,7H2,(H,16,17)
InChIKeyZRNCRVWXTVOEHU-UHFFFAOYSA-N
XLogP1.16
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103262940) is 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNC2CCCCCC2O)on1.
What is the InChIKey of 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZRNCRVWXTVOEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-11-5-3-1-2-4-9(11)13-7-8-6-10(12(16)17)14-18-8/h6,9,11,13,15H,1-5,7H2,(H,16,17).
What are the key properties of 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103262940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).