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131674-05-0 | Benzeneacetic acid, α-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)-
CAS No: 131674-05-0 Catalog No: AG000ZK0 MDL No:
Product Description
Catalog Number:
AG000ZK0
Chemical Name:
Benzeneacetic acid, α-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)-
CAS Number:
131674-05-0
Molecular Formula:
C17H24ClNO4
Molecular Weight:
341.8298
IUPAC Name:
[(1R,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrochloride
InChI:
InChI=1S/C17H23NO4.ClH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15-,16-;/m0./s1
InChI Key:
TXJYFXBXRUTHSF-ZMIKEUFJSA-N
SMILES:
OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@H](C1)N2C)O.Cl
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
341.139g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
341.832g/mol
Monoisotopic Mass:
341.139g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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