(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate

C11H20N2O4 — CID 155406410

IUPAC(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate
SMILESCCCC(=O)OC1N(O)C(=O)N(C)CC1(C)C
InChIInChI=1S/C11H20N2O4/c1-5-6-8(14)17-9-11(2,3)7-12(4)10(15)13(9)16/h9,16H,5-7H2,1-4H3
InChIKeyVYXWSMBSNQVJDK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds3

About (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate

(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate (PubChem CID 155406410) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate.

Molecular Properties

Compound Name(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate
PubChem CID155406410
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate
SMILESCCCC(=O)OC1N(O)C(=O)N(C)CC1(C)C
InChIInChI=1S/C11H20N2O4/c1-5-6-8(14)17-9-11(2,3)7-12(4)10(15)13(9)16/h9,16H,5-7H2,1-4H3
InChIKeyVYXWSMBSNQVJDK-UHFFFAOYSA-N
XLogP1.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate?
The IUPAC name of (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate (CID 155406410) is (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate.
What is the SMILES notation for (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate?
The canonical SMILES for (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate is CCCC(=O)OC1N(O)C(=O)N(C)CC1(C)C.
What is the InChIKey of (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate?
The InChIKey is VYXWSMBSNQVJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-6-8(14)17-9-11(2,3)7-12(4)10(15)13(9)16/h9,16H,5-7H2,1-4H3.
What are the key properties of (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate?
(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate has a molecular weight of 244.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) butanoate is sourced from PubChem (CID 155406410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).