tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate

C11H16N2O2 — CID 77231314

IUPACtert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C#N)C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h5H,4,6,8H2,1-3H3
InChIKeyQUSCGRQFCLLVHE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.08
Rot. Bonds

About tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 77231314) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID77231314
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C#N)C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h5H,4,6,8H2,1-3H3
InChIKeyQUSCGRQFCLLVHE-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate (CID 77231314) is tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(C#N)C1.
What is the InChIKey of tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QUSCGRQFCLLVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h5H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 77231314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).