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1381947-46-1 | 3-Pyrrolidinecarboxylic acid, 4-(2-bromophenyl)-, methyl ester, (3R,4S)-rel-
CAS No: 1381947-46-1 Catalog No: AG00188A MDL No:
Product Description
Catalog Number:
AG00188A
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(2-bromophenyl)-, methyl ester, (3R,4S)-rel-
CAS Number:
1381947-46-1
Molecular Formula:
C12H14BrNO2
Molecular Weight:
284.1491
IUPAC Name:
methyl (3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylate
InChI:
InChI=1S/C12H14BrNO2/c1-16-12(15)10-7-14-6-9(10)8-4-2-3-5-11(8)13/h2-5,9-10,14H,6-7H2,1H3/t9-,10+/m1/s1
InChI Key:
MTPGTGKQVPJNAH-ZJUUUORDSA-N
SMILES:
COC(=O)[C@H]1CNC[C@@H]1c1ccccc1Br
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
283.021g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.153g/mol
Monoisotopic Mass:
283.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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