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130636-61-2 | 1-Piperazinecarboxylic acid, 4-[(4-nitrophenyl)methyl]-, 1,1-dimethylethyl ester
CAS No: 130636-61-2 Catalog No: AG000UQL MDL No:MFCD03407491
Product Description
Catalog Number:
AG000UQL
Chemical Name:
1-Piperazinecarboxylic acid, 4-[(4-nitrophenyl)methyl]-, 1,1-dimethylethyl ester
CAS Number:
130636-61-2
Molecular Formula:
C16H23N3O4
Molecular Weight:
321.3715
MDL Number:
MFCD03407491
IUPAC Name:
tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
InChI:
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)19(21)22/h4-7H,8-12H2,1-3H3
InChI Key:
XWWBHMXIEAVTGS-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.169g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.377g/mol
Monoisotopic Mass:
321.169g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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