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1146080-83-2 | 1-Piperazinecarboxylic acid, 4-[6-(2-acetyl-1H-pyrrol-1-yl)-2-pyridinyl]-, 1,1-dimethylethyl ester
CAS No: 1146080-83-2 Catalog No: AG000ESU MDL No:MFCD11915977
Product Description
Catalog Number:
AG000ESU
Chemical Name:
1-Piperazinecarboxylic acid, 4-[6-(2-acetyl-1H-pyrrol-1-yl)-2-pyridinyl]-, 1,1-dimethylethyl ester
CAS Number:
1146080-83-2
Molecular Formula:
C20H26N4O3
Molecular Weight:
370.4454
MDL Number:
MFCD11915977
IUPAC Name:
tert-butyl 4-[6-(2-acetylpyrrol-1-yl)pyridin-2-yl]piperazine-1-carboxylate
InChI:
InChI=1S/C20H26N4O3/c1-15(25)16-7-6-10-24(16)18-9-5-8-17(21-18)22-11-13-23(14-12-22)19(26)27-20(2,3)4/h5-10H,11-14H2,1-4H3
InChI Key:
KAEVFOKNUYONQP-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1cccc(n1)n1cccc1C(=O)C)OC(C)(C)C
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.2g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.453g/mol
Monoisotopic Mass:
370.2g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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