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155059-42-0 | Butanoic acid, 2-(4-chlorophenoxy)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (2Z)-2-butenedioate (1:1)
CAS No: 155059-42-0 Catalog No: AG001NLM MDL No:
Product Description
Catalog Number:
AG001NLM
Chemical Name:
Butanoic acid, 2-(4-chlorophenoxy)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (2Z)-2-butenedioate (1:1)
CAS Number:
155059-42-0
Molecular Formula:
C22H28ClNO7
Molecular Weight:
453.9132
IUPAC Name:
(Z)-but-2-enedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chlorophenoxy)butanoate
InChI:
InChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,16?,17?;
InChI Key:
BHXGTFUQDGMXHA-ASIQKIFFSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)Oc1ccc(cc1)Cl
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
453.155g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
453.916g/mol
Monoisotopic Mass:
453.155g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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