tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

C20H25N5O4 — CID 142338268

IUPACtert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)cc1NC1COC1
InChIInChI=1S/C20H25N5O4/c1-20(2,3)28-19(26)25-8-14(9-25)17-23-18(29-24-17)12-4-5-13(7-21)16(6-12)22-15-10-27-11-15/h4-7,14-15,21-22H,8-11H2,1-3H3/b21-7+
InChIKeyBFBBXTCTANVMHC-QPSGOUHRSA-N
MW399.45 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (PubChem CID 142338268) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
PubChem CID142338268
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)cc1NC1COC1
InChIInChI=1S/C20H25N5O4/c1-20(2,3)28-19(26)25-8-14(9-25)17-23-18(29-24-17)12-4-5-13(7-21)16(6-12)22-15-10-27-11-15/h4-7,14-15,21-22H,8-11H2,1-3H3/b21-7+
InChIKeyBFBBXTCTANVMHC-QPSGOUHRSA-N
XLogP2.88
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (CID 142338268) is tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is [H]/N=C/c1ccc(-c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)cc1NC1COC1.
What is the InChIKey of tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The InChIKey is BFBBXTCTANVMHC-QPSGOUHRSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-20(2,3)28-19(26)25-8-14(9-25)17-23-18(29-24-17)12-4-5-13(7-21)16(6-12)22-15-10-27-11-15/h4-7,14-15,21-22H,8-11H2,1-3H3/b21-7+.
What are the key properties of tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 142338268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).