Octahydroindoline-2-carboxylic Acid Benzyl Ester Hydrochloride - CAS 82717-97-3
Catalog: |
BB058617 |
Product Name: |
Octahydroindoline-2-carboxylic Acid Benzyl Ester Hydrochloride |
CAS: |
82717-97-3 |
Synonyms: |
Benzyl Octahydroindole-2-carboxylate Hydrochloride; Octahydro-1H-indole-2-carboxylic Acid Phenylmethyl Ester Hydrochloride |
IUPAC Name: | benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylatehydrochloride |
Description: | Octahydroindoline-2-carboxylic Acid Benzyl Ester Hydrochloride is an substituent in the synthesis of Trandolapril (T713500), an antihypertensive agent. |
Molecular Weight: | 295.8 |
Molecular Formula: | C16H22ClNO2 |
Canonical SMILES: | C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3.Cl |
InChI: | InChI=1S/C16H21NO2.ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15/h1-3,6-7,13-15,17H,4-5,8-11H21H |
InChI Key: | WOXVBEWLLZBVSX-UHFFFAOYSA-N |
Solubility: | DMSO, Methanol |
Appearance: | White Solid |
References: | PCT Int. Appl. (2006), WO 2006014916 A2 20060209.. |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 295.1339066 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 295.1339066 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 38.3Ų |
Undefined Atom Stereocenter Count: | 3 |
Undefined Bond Stereocenter Count: | 0 |
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