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1017782-79-4 | 1-Piperazinecarboxylic acid, 4-(3-methoxy-4-nitrophenyl)-, 1,1-dimethylethyl ester
CAS No: 1017782-79-4 Catalog No: AG0005JJ MDL No:MFCD09972251
Product Description
Catalog Number:
AG0005JJ
Chemical Name:
1-Piperazinecarboxylic acid, 4-(3-methoxy-4-nitrophenyl)-, 1,1-dimethylethyl ester
CAS Number:
1017782-79-4
Molecular Formula:
C16H23N3O5
Molecular Weight:
337.3709
MDL Number:
MFCD09972251
IUPAC Name:
tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate
InChI:
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)12-5-6-13(19(21)22)14(11-12)23-4/h5-6,11H,7-10H2,1-4H3
InChI Key:
ANJMFNJMNNJGRU-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.164g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.376g/mol
Monoisotopic Mass:
337.164g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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