tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate

C17H21NO4 — CID 86811690

IUPACtert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-14(11-18)9-15(19)21-12-13-7-5-4-6-8-13/h4-9H,10-12H2,1-3H3
InChIKeyGSHKODJJOFCOBY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate

tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate (PubChem CID 86811690) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate
PubChem CID86811690
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-14(11-18)9-15(19)21-12-13-7-5-4-6-8-13/h4-9H,10-12H2,1-3H3
InChIKeyGSHKODJJOFCOBY-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate 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 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate (CID 86811690) is tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=CC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate?
The InChIKey is GSHKODJJOFCOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-14(11-18)9-15(19)21-12-13-7-5-4-6-8-13/h4-9H,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate?
tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxo-2-phenylmethoxyethylidene)azetidine-1-carboxylate is sourced from PubChem (CID 86811690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).