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887587-73-7 | 1-Pyrrolidinecarboxylicacid, 3-[(3-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS No: 887587-73-7 Catalog No: AG004BWN MDL No:
Product Description
Catalog Number:
AG004BWN
Chemical Name:
1-Pyrrolidinecarboxylicacid, 3-[(3-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS Number:
887587-73-7
Molecular Formula:
C16H20N2O4S
Molecular Weight:
336.4060
IUPAC Name:
tert-butyl 3-(3-cyanophenyl)sulfonylpyrrolidine-1-carboxylate
InChI:
InChI=1S/C16H20N2O4S/c1-16(2,3)22-15(19)18-8-7-14(11-18)23(20,21)13-6-4-5-12(9-13)10-17/h4-6,9,14H,7-8,11H2,1-3H3
InChI Key:
PSVQCZGSKUJKII-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)S(=O)(=O)C1CCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.114g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.406g/mol
Monoisotopic Mass:
336.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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