tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate

C11H16N2O3 — CID 91315568

IUPACtert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)C1=NCCOC1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)8(6-12)9-7-15-5-4-13-9/h8H,4-5,7H2,1-3H3
InChIKeyDMNCSZDOQKNXGQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.94
Rot. Bonds2

About tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate

tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate (PubChem CID 91315568) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate
PubChem CID91315568
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)C1=NCCOC1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)8(6-12)9-7-15-5-4-13-9/h8H,4-5,7H2,1-3H3
InChIKeyDMNCSZDOQKNXGQ-UHFFFAOYSA-N
XLogP0.94
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-cyano-3-(2-methylpropylimino)butanoate
CID 57218120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate (CID 91315568) is tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate is CC(C)(C)OC(=O)C(C#N)C1=NCCOC1.
What is the InChIKey of tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate?
The InChIKey is DMNCSZDOQKNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)8(6-12)9-7-15-5-4-13-9/h8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate?
tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate is sourced from PubChem (CID 91315568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).