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1330830-36-8 | 3-Pyrrolidinecarboxylic acid, 4-(2-methoxyphenyl)-, (3R,4S)-rel-
CAS No: 1330830-36-8 Catalog No: AG00147N MDL No:
Product Description
Catalog Number:
AG00147N
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(2-methoxyphenyl)-, (3R,4S)-rel-
CAS Number:
1330830-36-8
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
IUPAC Name:
(3R,4S)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C12H15NO3/c1-16-11-5-3-2-4-8(11)9-6-13-7-10(9)12(14)15/h2-5,9-10,13H,6-7H2,1H3,(H,14,15)/t9-,10+/m1/s1
InChI Key:
RXEAROWKSOELNY-ZJUUUORDSA-N
SMILES:
COc1ccccc1[C@H]1CNC[C@@H]1C(=O)O
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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