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131339-74-7 | 1-Piperazinecarboxylic acid, 4-[2-(2-nitro-1H-imidazol-1-yl)acetyl]-, 1,1-dimethylethyl ester
CAS No: 131339-74-7 Catalog No: AG000VYD MDL No:
Product Description
Catalog Number:
AG000VYD
Chemical Name:
1-Piperazinecarboxylic acid, 4-[2-(2-nitro-1H-imidazol-1-yl)acetyl]-, 1,1-dimethylethyl ester
CAS Number:
131339-74-7
Molecular Formula:
C14H21N5O5
Molecular Weight:
339.3470
IUPAC Name:
tert-butyl 4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carboxylate
InChI:
InChI=1S/C14H21N5O5/c1-14(2,3)24-13(21)17-8-6-16(7-9-17)11(20)10-18-5-4-15-12(18)19(22)23/h4-5H,6-10H2,1-3H3
InChI Key:
GTBQYNYWCIOHNH-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)C(=O)OC(C)(C)C)Cn1ccnc1[N+](=O)[O-]
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.154g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
339.352g/mol
Monoisotopic Mass:
339.154g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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