tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate

C13H14N2O3 — CID 2725038

IUPACtert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OC1c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)15-11(18-15)10-6-4-9(8-14)5-7-10/h4-7,11H,1-3H3
InChIKeyACXPNVRTMHEHMQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate

tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate (PubChem CID 2725038) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate
PubChem CID2725038
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nametert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OC1c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)15-11(18-15)10-6-4-9(8-14)5-7-10/h4-7,11H,1-3H3
InChIKeyACXPNVRTMHEHMQ-UHFFFAOYSA-N
XLogP2.74
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate?
The IUPAC name of tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate (CID 2725038) is tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate is CC(C)(C)OC(=O)N1OC1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate?
The InChIKey is ACXPNVRTMHEHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)15-11(18-15)10-6-4-9(8-14)5-7-10/h4-7,11H,1-3H3.
What are the key properties of tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate?
tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyanophenyl)oxaziridine-2-carboxylate is sourced from PubChem (CID 2725038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).