tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate

C11H20N2O3 — CID 20601298

IUPACtert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate
SMILESCN1CC(CC(=O)OC(C)(C)C)CNC1=O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-9(14)5-8-6-12-10(15)13(4)7-8/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyPHMHUEWGMBVPFC-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate

tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate (PubChem CID 20601298) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate
PubChem CID20601298
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate
SMILESCN1CC(CC(=O)OC(C)(C)C)CNC1=O
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-9(14)5-8-6-12-10(15)13(4)7-8/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyPHMHUEWGMBVPFC-UHFFFAOYSA-N
XLogP0.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate (CID 20601298) is tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate is CN1CC(CC(=O)OC(C)(C)C)CNC1=O.
What is the InChIKey of tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate?
The InChIKey is PHMHUEWGMBVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-9(14)5-8-6-12-10(15)13(4)7-8/h8H,5-7H2,1-4H3,(H,12,15).
What are the key properties of tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate?
tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate has a molecular weight of 228.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-2-oxo-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 20601298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).