benzyl 3-cyanoazetidine-1-carboxylate

C12H12N2O2 — CID 45072501

IUPACbenzyl 3-cyanoazetidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H12N2O2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyOWGOVPJMOBRPON-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.78
Rot. Bonds2

About benzyl 3-cyanoazetidine-1-carboxylate

benzyl 3-cyanoazetidine-1-carboxylate (PubChem CID 45072501) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is benzyl 3-cyanoazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-cyanoazetidine-1-carboxylate
PubChem CID45072501
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namebenzyl 3-cyanoazetidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H12N2O2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKeyOWGOVPJMOBRPON-UHFFFAOYSA-N
XLogP1.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyanoazetidine-1-carboxylate?
The IUPAC name of benzyl 3-cyanoazetidine-1-carboxylate (CID 45072501) is benzyl 3-cyanoazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-cyanoazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-cyanoazetidine-1-carboxylate is N#CC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-cyanoazetidine-1-carboxylate?
The InChIKey is OWGOVPJMOBRPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2.
What are the key properties of benzyl 3-cyanoazetidine-1-carboxylate?
benzyl 3-cyanoazetidine-1-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyanoazetidine-1-carboxylate is sourced from PubChem (CID 45072501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).