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1821732-83-5 | 3-Pyrrolidinecarboxylic acid, 4-(4-methylphenyl)-, methyl ester, (3R,4S)-
CAS No: 1821732-83-5 Catalog No: AG0023FO MDL No:
Product Description
Catalog Number:
AG0023FO
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(4-methylphenyl)-, methyl ester, (3R,4S)-
CAS Number:
1821732-83-5
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate
InChI:
InChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1
InChI Key:
FNKALRYQAVQRDR-NEPJUHHUSA-N
SMILES:
COC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)C
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:
1
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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