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1196157-50-2 | 1-Pyrrolidinecarboxylic acid, 4-cyano-2-(1-methylethyl)-3-oxo-, 1,1-dimethylethyl ester
CAS No: 1196157-50-2 Catalog No: AG000PD5 MDL No:
Product Description
Catalog Number:
AG000PD5
Chemical Name:
1-Pyrrolidinecarboxylic acid, 4-cyano-2-(1-methylethyl)-3-oxo-, 1,1-dimethylethyl ester
CAS Number:
1196157-50-2
Molecular Formula:
C13H20N2O3
Molecular Weight:
252.3095
IUPAC Name:
tert-butyl 4-cyano-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
InChI:
InChI=1S/C13H20N2O3/c1-8(2)10-11(16)9(6-14)7-15(10)12(17)18-13(3,4)5/h8-10H,7H2,1-5H3
InChI Key:
BDCNCFJBSOATGK-UHFFFAOYSA-N
SMILES:
CC(C1C(=O)C(CN1C(=O)OC(C)(C)C)C#N)C
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.147g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.314g/mol
Monoisotopic Mass:
252.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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