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1381947-01-8 | 3-Pyrrolidinecarboxylic acid, 4-(4-ethylphenyl)-, (3R,4S)-rel-
CAS No: 1381947-01-8 Catalog No: AG00188I MDL No:
Product Description
Catalog Number:
AG00188I
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(4-ethylphenyl)-, (3R,4S)-rel-
CAS Number:
1381947-01-8
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
(3R,4S)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C13H17NO2/c1-2-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16/h3-6,11-12,14H,2,7-8H2,1H3,(H,15,16)/t11-,12+/m1/s1
InChI Key:
IGZPTBQXMCKODY-NEPJUHHUSA-N
SMILES:
CCc1ccc(cc1)[C@H]1CNC[C@@H]1C(=O)O
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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