| CAS Number | 111836-22-7 |
| Catalog Number | AG01DZMH(AGN-PC-0P2KL3) |
| Chemical Name | (2S,3AS,7aS)-1-Acetyloctahydro-1H-indole-2-carboxylic acid |
| IUPAC Name | (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid |
| InChI | InChI=1S/C11H17NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h8-10H,2-6H2,1H3,(H,14,15)/t8-,9-,10-/m0/s1 |
| InChI Key | HJIKFDMILLVWHA-GUBZILKMSA-N |
| Molecular Formula | C11H17NO3 |
| Molecular Weight | 211.2576 |
| SMILES | CC(N1[C@@H]2[C@@H](CCCC2)C[C@H]1C(O)=O)=O |
| UNII | 51ANB778KK |
| Synonyms | UNII-51ANB778KK,
51ANB778KK,
(2S,3aS,7aS)-1-Acetyloctahydro-1H-indole-2-carboxylic acid,
Perindopril tert-butylamine impurity L [EP],
111836-22-7,
SCHEMBL13609889,
1-Acetyloctahydro-1H-indole-2-carboxylic acid, (2S,3aS,7aS)-,
1H-Indole-2-carboxylic acid, 1-acetyloctahydro-, (2S-(2alpha,3abeta,7abeta))-,
J3.611.588B,
|
| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.261g/mol |
| Monoisotopic Mass | 211.121g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number