tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate

C11H18N2O3 — CID 51358543

IUPACtert-butyl 3-(cyanomethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC#N
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-15-8-9(13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyQFHWUGFJYMIHQG-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate

tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate (PubChem CID 51358543) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)morpholine-4-carboxylate
PubChem CID51358543
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 3-(cyanomethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC#N
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-15-8-9(13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyQFHWUGFJYMIHQG-UHFFFAOYSA-N
XLogP1.54
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate (CID 51358543) is tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CC#N.
What is the InChIKey of tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate?
The InChIKey is QFHWUGFJYMIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-15-8-9(13)4-5-12/h9H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate?
tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate is sourced from PubChem (CID 51358543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).