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1392266-68-0 | 3-Pyrrolidinecarboxylic acid, 4-(3,5-dimethoxyphenyl)-, (3R,4S)-rel-
CAS No: 1392266-68-0 Catalog No: AG001AJ8 MDL No:
Product Description
Catalog Number:
AG001AJ8
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(3,5-dimethoxyphenyl)-, (3R,4S)-rel-
CAS Number:
1392266-68-0
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
IUPAC Name:
(3R,4S)-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C13H17NO4/c1-17-9-3-8(4-10(5-9)18-2)11-6-14-7-12(11)13(15)16/h3-5,11-12,14H,6-7H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
InChI Key:
FBFGHGLKHHVFCD-NEPJUHHUSA-N
SMILES:
COc1cc(cc(c1)OC)[C@H]1CNC[C@@H]1C(=O)O
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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