tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate

C16H19N2O4+ — CID 177480926

IUPACtert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11-5-7-12(8-6-11)18-13(15(20)22-17-18)9-10-14(19)21-16(2,3)4/h5-10H,1-4H3/p+1
InChIKeyPXHFCOVUKLPWEU-UHFFFAOYSA-O
MW303.34 g/mol
LogP1.91
Rot. Bonds3

About tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate

tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate (PubChem CID 177480926) has the molecular formula C16H19N2O4+ and a molecular weight of 303.34 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
PubChem CID177480926
Molecular FormulaC16H19N2O4+
Molecular Weight303.34 g/mol
Exact Mass303.13
IUPAC Nametert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11-5-7-12(8-6-11)18-13(15(20)22-17-18)9-10-14(19)21-16(2,3)4/h5-10H,1-4H3/p+1
InChIKeyPXHFCOVUKLPWEU-UHFFFAOYSA-O
XLogP1.91
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate (CID 177480926) is tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate is Cc1ccc(-[n+]2[nH]oc(=O)c2/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate?
The InChIKey is PXHFCOVUKLPWEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O4/c1-11-5-7-12(8-6-11)18-13(15(20)22-17-18)9-10-14(19)21-16(2,3)4/h5-10H,1-4H3/p+1.
What are the key properties of tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate?
tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate has a molecular weight of 303.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate is sourced from PubChem (CID 177480926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).