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141818-73-7 | 1-Pyrrolidinecarboxylic acid, 4-(benzoylthio)-2-[(dimethylamino)carbonyl]-, 2-propen-1-yl ester, (2S,4S)-
CAS No: 141818-73-7 Catalog No: AG001H8O MDL No:
Product Description
Catalog Number:
AG001H8O
Chemical Name:
1-Pyrrolidinecarboxylic acid, 4-(benzoylthio)-2-[(dimethylamino)carbonyl]-, 2-propen-1-yl ester, (2S,4S)-
CAS Number:
141818-73-7
Molecular Formula:
C18H22N2O4S
Molecular Weight:
362.4433
IUPAC Name:
prop-2-enyl 4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
InChI:
InChI=1S/C18H22N2O4S/c1-4-10-24-18(23)20-12-14(11-15(20)16(21)19(2)3)25-17(22)13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3
InChI Key:
HOCDRPVUJNMBCM-UHFFFAOYSA-N
SMILES:
C=CCOC(=O)N1C[C@H](C[C@H]1C(=O)N(C)C)SC(=O)c1ccccc1
EC Number:
604-254-9
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.13g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.444g/mol
Monoisotopic Mass:
362.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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