3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione

C13H19N3O3 — CID 106422227

IUPAC3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(Cc2ccno2)C1=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)11-12(18)16(7-5-10(17)15-11)8-9-4-6-14-19-9/h4,6,11H,5,7-8H2,1-3H3,(H,15,17)
InChIKeyGGBKFZHUVRCFOR-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.94
Rot. Bonds2

About 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 106422227) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID106422227
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(Cc2ccno2)C1=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)11-12(18)16(7-5-10(17)15-11)8-9-4-6-14-19-9/h4,6,11H,5,7-8H2,1-3H3,(H,15,17)
InChIKeyGGBKFZHUVRCFOR-UHFFFAOYSA-N
XLogP0.94
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione (CID 106422227) is 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(Cc2ccno2)C1=O.
What is the InChIKey of 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is GGBKFZHUVRCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)11-12(18)16(7-5-10(17)15-11)8-9-4-6-14-19-9/h4,6,11H,5,7-8H2,1-3H3,(H,15,17).
What are the key properties of 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 265.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106422227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).