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117336-53-5 | 1-Pyrrolidinecarboxylic acid, 2-cyano-4-[(triphenylmethyl)thio]-, (4-nitrophenyl)methyl ester, (2S-cis)- (9CI)
CAS No: 117336-53-5 Catalog No: AG000E5Y MDL No:
Product Description
Catalog Number:
AG000E5Y
Chemical Name:
1-Pyrrolidinecarboxylic acid, 2-cyano-4-[(triphenylmethyl)thio]-, (4-nitrophenyl)methyl ester, (2S-cis)- (9CI)
CAS Number:
117336-53-5
Molecular Formula:
C32H27N3O4S
Molecular Weight:
549.6395
IUPAC Name:
(4-nitrophenyl)methyl (2S,4S)-2-cyano-4-tritylsulfanylpyrrolidine-1-carboxylate
InChI:
InChI=1S/C32H27N3O4S/c33-21-29-20-30(22-34(29)31(36)39-23-24-16-18-28(19-17-24)35(37)38)40-32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29-30H,20,22-23H2/t29-,30-/m0/s1
InChI Key:
VUCYQDPHODCKHL-KYJUHHDHSA-N
SMILES:
N#C[C@@H]1C[C@@H](CN1C(=O)OCc1ccc(cc1)[N+](=O)[O-])SC(c1ccccc1)(c1ccccc1)c1ccccc1
Properties
Complexity:
844
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
549.172g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
549.645g/mol
Monoisotopic Mass:
549.172g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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