| CAS Number | 838845-52-6 |
| Catalog Number | AG00IDC0(AGN-PC-07V8CQ) |
| Chemical Name | tert-Butyl 4-[(3-iodophenyl)carbonyl]piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-(3-iodobenzoyl)piperazine-1-carboxylate |
| InChI | InChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(17)11-12/h4-6,11H,7-10H2,1-3H3 |
| InChI Key | DYWUNSKOZOZBCR-UHFFFAOYSA-N |
| MDL Number | MFCD14635742 |
| Molecular Formula | C16H21IN2O3 |
| Molecular Weight | 416.2540 |
| SMILES | O=C(N1CCN(C(C2=CC=CC(I)=C2)=O)CC1)OC(C)(C)C |
| Synonyms | 838845-52-6,
tert-Butyl 4-(3-iodobenzoyl)piperazine-1-carboxylate,
tert-Butyl 4-[(3-iodophenyl)carbonyl]piperazine-1-carboxylate,
SCHEMBL3301081,
ZINC45862805,
1-Piperazinecarboxylic acid, 4-(3-iodobenzoyl)-, 1,1-dimethylethyl ester,
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| Complexity | 414 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 416.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 416.259g/mol |
| Monoisotopic Mass | 416.06g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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