| CAS Number | 1629579-52-7 |
| Catalog Number | AG01DFMS |
| Chemical Name | tert-Butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate |
| IUPAC Name | tert-butyl 3-cyano-3-[(2,4-dimethoxyphenyl)methylamino]azetidine-1-carboxylate |
| InChI | InChI=1S/C18H25N3O4/c1-17(2,3)25-16(22)21-11-18(10-19,12-21)20-9-13-6-7-14(23-4)8-15(13)24-5/h6-8,20H,9,11-12H2,1-5H3 |
| InChI Key | BJDLYJRUGUGVLH-UHFFFAOYSA-N |
| MDL Number | MFCD30472085 |
| Molecular Formula | C18H25N3O4 |
| Molecular Weight | 347.4088 |
| SMILES | COc1ccc(CNC2(CN(C2)C(=O)OC(C)(C)C)C#N)c(OC)c1 |
| Synonyms | 1629579-52-7,
tert-butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate,
SCHEMBL16111394,
MFCD30472085,
AKOS030628355,
ZINC329780337,
t-Butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate,
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| Complexity | 516 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 347.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.415g/mol |
| Monoisotopic Mass | 347.185g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 83.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number