tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate

C13H20N2O2 — CID 67156012

IUPACtert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\C#N)CC1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-7,9-10H2,1-3H3/b5-4-
InChIKeyYARNBIJVAPOSJJ-PLNGDYQASA-N
MW236.31 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate (PubChem CID 67156012) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate
PubChem CID67156012
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\C#N)CC1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-7,9-10H2,1-3H3/b5-4-
InChIKeyYARNBIJVAPOSJJ-PLNGDYQASA-N
XLogP2.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate (CID 67156012) is tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C\C#N)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate?
The InChIKey is YARNBIJVAPOSJJ-PLNGDYQASA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-7,9-10H2,1-3H3/b5-4-.
What are the key properties of tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-cyanoethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67156012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).