tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate

C11H16N2O2 — CID 130449839

IUPACtert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/C#N)C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h4-5,9H,7-8H2,1-3H3/b5-4+
InChIKeyKSAUGJMBBSCGQS-SNAWJCMRSA-N
MW208.26 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate

tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate (PubChem CID 130449839) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate
PubChem CID130449839
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C=C/C#N)C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h4-5,9H,7-8H2,1-3H3/b5-4+
InChIKeyKSAUGJMBBSCGQS-SNAWJCMRSA-N
XLogP1.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.93
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 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate (CID 130449839) is tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C=C/C#N)C1.
What is the InChIKey of tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate?
The InChIKey is KSAUGJMBBSCGQS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h4-5,9H,7-8H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate?
tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-cyanoethenyl]azetidine-1-carboxylate is sourced from PubChem (CID 130449839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).