| CAS Number | 894769-77-8 |
| Catalog Number | AG00IFQN(AGN-PC-0WANBN) |
| Chemical Name | tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate |
| IUPAC Name | tert-butyl 4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate |
| InChI | InChI=1S/C18H23FN2O2/c1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-4-6-15(19)7-5-14/h4-7H,8-12H2,1-3H3 |
| InChI Key | LKIRYAYVQPULQI-UHFFFAOYSA-N |
| MDL Number | MFCD11849799 |
| Molecular Formula | C18H23FN2O2 |
| Molecular Weight | 318.3858 |
| SMILES | O=C(N1CCC(CC2=CC=C(F)C=C2)(C#N)CC1)OC(C)(C)C |
| Synonyms | 894769-77-8,
tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate,
AK148413,
tert-Butyl 4-cyano-4-(4-fluorobenzyl)-piperidine-1-carboxylate,
LKIRYAYVQPULQI-UHFFFAOYSA-N,
SCHEMBL4635533,
MFCD11849799,
ZINC98086113,
AKOS022188307,
DS-8901,
KS-00000S67,
AJ-138568,
AX8285764,
BC4718798,
ST2407701,
4CH-018822,
1-Boc-4-cyano-4-(4-fluorobenzyl)-piperidine,
4-cyano-4-(4-fluoro-benzyl)-piperidine-1-carboxylic acid tert butyl ester,
tert-butyl 4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate,
4-cyano-4-[(4-fluorophenyl)methyl]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester,
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| Complexity | 461 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.392g/mol |
| Monoisotopic Mass | 318.174g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 53.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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