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1381947-79-0 | 1,3-Pyrrolidinedicarboxylic acid, 4-(3-iodophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1381947-79-0 Catalog No: AG001884 MDL No:
Product Description
Catalog Number:
AG001884
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(3-iodophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1381947-79-0
Molecular Formula:
C16H19INO4-
Molecular Weight:
416.2308
IUPAC Name:
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C16H20INO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChI Key:
HFCHVHHYGMVWBH-OLZOCXBDSA-N
SMILES:
Ic1cccc(c1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
417.044g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
417.243g/mol
Monoisotopic Mass:
417.044g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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