| CAS Number | 130636-60-1 |
| Catalog Number | AG000UQM(AGN-PC-0PJAGX) |
| Chemical Name | Tert-butyl 4-[2-(4-nitrophenyl)ethyl]piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-[2-(4-nitrophenyl)ethyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-12-10-18(11-13-19)9-8-14-4-6-15(7-5-14)20(22)23/h4-7H,8-13H2,1-3H3 |
| InChI Key | RBEXASHZNSBASY-UHFFFAOYSA-N |
| MDL Number | MFCD12963748 |
| Molecular Formula | C17H25N3O4 |
| Molecular Weight | 335.3981 |
| SMILES | O=C(N1CCN(CC1)CCc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C |
| Synonyms | 130636-60-1,
tert-butyl 4-(4-nitrophenethyl)piperazine-1-carboxylate,
tert-butyl 4-[2-(4-nitrophenyl)ethyl]piperazine-1-carboxylate,
4-(4-nitrophenethyl)piperazine-1-carboxylic acid tert butyl ester,
4-(4-nitrophenethyl)piperazine-1-carboxylic acid tert butyl ester,
SCHEMBL4573720,
CTK8E4584,
DTXSID90602012,
MFCD12963748,
ZINC41701545,
DA-12798,
RT-009230,
FT-0735018,
1-Piperazinecarboxylic acid, 4-[2-(4-nitrophenyl)ethyl]-, 1,1-dimethylethyl ester,
RBEXASHZNSBASY-UHFFFAOYSA-N,
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| Complexity | 428 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.404g/mol |
| Monoisotopic Mass | 335.185g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 78.6A^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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