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177615-44-0 | 1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, 1,1-dimethylethyl ester, (2S,4S)-
CAS No: 177615-44-0 Catalog No: AG0025FI MDL No:
Product Description
Catalog Number:
AG0025FI
Chemical Name:
1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-, 1,1-dimethylethyl ester, (2S,4S)-
CAS Number:
177615-44-0
Molecular Formula:
C12H22N2O3S
Molecular Weight:
274.3797
IUPAC Name:
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
InChI:
InChI=1S/C12H22N2O3S/c1-12(2,3)17-11(16)14-7-8(18)6-9(14)10(15)13(4)5/h8-9,18H,6-7H2,1-5H3/t8-,9-/m0/s1
InChI Key:
HQNIEAGZNKTTIT-IUCAKERBSA-N
SMILES:
S[C@@H]1CN([C@@H](C1)C(=O)N(C)C)C(=O)OC(C)(C)C
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
274.135g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.379g/mol
Monoisotopic Mass:
274.135g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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