| CAS Number | 1630906-71-6 |
| Catalog Number | AG001TPX(AGN-PC-0WCX91) |
| Chemical Name | 1H-Azepine-1-carboxylic acid, 4-acetylhexahydro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-acetylazepane-1-carboxylate |
| InChI | InChI=1S/C13H23NO3/c1-10(15)11-6-5-8-14(9-7-11)12(16)17-13(2,3)4/h11H,5-9H2,1-4H3 |
| InChI Key | ZYNLWRZPRVEDFH-UHFFFAOYSA-N |
| MDL Number | MFCD27986938 |
| Molecular Formula | C13H23NO3 |
| Molecular Weight | 241.3266 |
| SMILES | O=C(N1CCC(C(C)=O)CCC1)OC(C)(C)C |
| Synonyms | tert-butyl 4-acetylazepane-1-carboxylate,
1630906-71-6,
1-Boc-4-acetylazepane,
SCHEMBL18519689,
MFCD27986938,
FCH2899075,
SB11477,
AK170959,
AS-52057,
CS-0054033,
1H-Azepine-1-carboxylic acid, 4-acetylhexahydro-, 1,1-dimethylethyl ester,
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| Complexity | 294 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.331g/mol |
| Monoisotopic Mass | 241.168g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number