tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate

C14H19N3O4 — CID 178068955

IUPACtert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
SMILESCOC(=C(C#N)C#N)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)17-5-6-20-11(9-17)12(19-4)10(7-15)8-16/h11H,5-6,9H2,1-4H3
InChIKeyRBOSJKBCTNESAB-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate

tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate (PubChem CID 178068955) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
PubChem CID178068955
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
SMILESCOC(=C(C#N)C#N)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)17-5-6-20-11(9-17)12(19-4)10(7-15)8-16/h11H,5-6,9H2,1-4H3
InChIKeyRBOSJKBCTNESAB-UHFFFAOYSA-N
XLogP1.57
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate (CID 178068955) is tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate is COC(=C(C#N)C#N)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate?
The InChIKey is RBOSJKBCTNESAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)17-5-6-20-11(9-17)12(19-4)10(7-15)8-16/h11H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate?
tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate is sourced from PubChem (CID 178068955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).