| CAS Number | 1203682-77-2 |
| Catalog Number | AG01AM2A |
| Chemical Name | tert-butyl 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-2'-carboxylate |
| IUPAC Name | tert-butyl 6-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate |
| InChI | InChI=1S/C16H20BrNO2/c1-15(2,3)20-14(19)18-9-11-4-5-12(17)8-13(11)16(10-18)6-7-16/h4-5,8H,6-7,9-10H2,1-3H3 |
| InChI Key | CQNXYAZGLRIALR-UHFFFAOYSA-N |
| MDL Number | MFCD16619044 |
| Molecular Formula | C16H20BrNO2 |
| Molecular Weight | 338.2395 |
| SMILES | CC(OC(N1CC2(CC2)C2=C(C=CC(=C2)Br)C1)=O)(C)C |
| Synonyms | 1203682-77-2,
tert-butyl 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-2'-carboxylate,
SCHEMBL20659831,
ZINC216051332,
tert-butyl 6'-bromo-2',3'-dihydro-1'H-spiro-[cyclopropane-1,4'-isoqinoline]-2'-carboxylate,
|
| Complexity | 400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.245g/mol |
| Monoisotopic Mass | 337.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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