3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione

C13H19N3O3 — CID 81174148

IUPAC3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2ccon2)C1=O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)12-13(18)16(6-4-11(17)14-12)8-10-5-7-19-15-10/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,14,17)
InChIKeyOQRRYKIOSSJGIA-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.94
Rot. Bonds4

About 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 81174148) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID81174148
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2ccon2)C1=O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)12-13(18)16(6-4-11(17)14-12)8-10-5-7-19-15-10/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,14,17)
InChIKeyOQRRYKIOSSJGIA-UHFFFAOYSA-N
XLogP0.94
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione (CID 81174148) is 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(Cc2ccon2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is OQRRYKIOSSJGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-9(2)12-13(18)16(6-4-11(17)14-12)8-10-5-7-19-15-10/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,14,17).
What are the key properties of 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 265.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81174148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).