| CAS Number | 444891-21-8 |
| Catalog Number | AG00DLAQ(AGN-PC-0WBOF1) |
| Chemical Name | tert-Butyl 4-(cyano(Phenyl)Methyl)Piperazine-1-Carboxylate |
| IUPAC Name | tert-butyl 4-[cyano(phenyl)methyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15(13-18)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3 |
| InChI Key | MKDYPPSXUMRRJU-UHFFFAOYSA-N |
| MDL Number | MFCD09910427 |
| Molecular Formula | C17H23N3O2 |
| Molecular Weight | 301.3834 |
| SMILES | CC(OC(N1CCN(C(C2=CC=CC=C2)C#N)CC1)=O)(C)C |
| Synonyms | 444891-21-8,
TERT-BUTYL 4-(CYANO(PHENYL)METHYL)PIPERAZINE-1-CARBOXYLATE,
tert-butyl 4-[cyano(phenyl)methyl]piperazine-1-carboxylate,
TERT-BUTYL4-(CYANO(PHENYL)METHYL)PIPERAZINE-1-CARBOXYLATE,
SCHEMBL1732401,
CTK4I8252,
DTXSID20672829,
MKDYPPSXUMRRJU-UHFFFAOYSA-N,
KS-00001BL8,
7764AH,
AR3578,
MFCD09910427,
AKOS022324019,
MB08205,
AS-45641,
CS-0035551,
2-{4-[(tert-Butyl)oxycarbonyl]piperazinyl}-2-[4-(trifluoromethyl)phenyl]acetic a,
C17H23N3O2,
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| Complexity | 421 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.39g/mol |
| Monoisotopic Mass | 301.179g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 56.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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