tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate

C12H20N2O3 — CID 155291753

IUPACtert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)OCC1C#N
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-8-12(4,5)16-7-9(14)6-13/h9H,7-8H2,1-5H3
InChIKeyRVRTZCIATMUVOK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds

About tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate

tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate (PubChem CID 155291753) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
PubChem CID155291753
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)OCC1C#N
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-8-12(4,5)16-7-9(14)6-13/h9H,7-8H2,1-5H3
InChIKeyRVRTZCIATMUVOK-UHFFFAOYSA-N
XLogP1.92
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
CID 155290931
tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 176798374
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
CID 14933960
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate (CID 155291753) is tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)OCC1C#N.
What is the InChIKey of tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate?
The InChIKey is RVRTZCIATMUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-8-12(4,5)16-7-9(14)6-13/h9H,7-8H2,1-5H3.
What are the key properties of tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate?
tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 155291753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).