(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C13H20N2O4 — CID 56913353

IUPAC(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCC(O)(CO)CC2)c(C)o1
InChIInChI=1S/C13H20N2O4/c1-9-11(14-10(2)19-9)12(17)15-6-3-4-13(18,8-16)5-7-15/h16,18H,3-8H2,1-2H3
InChIKeyMISYRBPLFHFKMS-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.64
Rot. Bonds2

About (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56913353) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56913353
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCC(O)(CO)CC2)c(C)o1
InChIInChI=1S/C13H20N2O4/c1-9-11(14-10(2)19-9)12(17)15-6-3-4-13(18,8-16)5-7-15/h16,18H,3-8H2,1-2H3
InChIKeyMISYRBPLFHFKMS-UHFFFAOYSA-N
XLogP0.64
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56913353) is (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is Cc1nc(C(=O)N2CCCC(O)(CO)CC2)c(C)o1.
What is the InChIKey of (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is MISYRBPLFHFKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9-11(14-10(2)19-9)12(17)15-6-3-4-13(18,8-16)5-7-15/h16,18H,3-8H2,1-2H3.
What are the key properties of (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 268.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,3-oxazol-4-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56913353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).