rel-(2S,3aR,7aS)-Octahydroindole-1,2-dicarboxylic Acid t-Butyl Ester - CAS 811420-46-9
Catalog: |
BB058595 |
Product Name: |
rel-(2S,3aR,7aS)-Octahydroindole-1,2-dicarboxylic Acid t-Butyl Ester |
CAS: |
811420-46-9 |
Synonyms: |
(2S*,3aR*,7aS*)-Octahydroindole-1,2-dicarboxylic Acid 1-(1,1-Dimethylethyl) Ester |
IUPAC Name: | (2S,3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid |
Description: | Trandolapril intermediate. |
Molecular Weight: | 269.34 |
Molecular Formula: | C14H23NO4 |
Canonical SMILES: | CC(C)(C)OC(=O)N1C2CCCCC2CC1C(=O)O |
InChI: | InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+/m1/s1 |
InChI Key: | POJYGQHOQQDGQZ-VWYCJHECSA-N |
Solubility: | Chloroform, Dimethyl Formamide, Ethyl Acetate, Methanol |
Appearance: | Solid |
GHS Hazard Statement: | H228 (66.67%): Flammable solid [Danger Flammable solids] |
Precautionary Statement: | P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 374 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 269.16270821 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 269.16270821 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 66.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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