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130636-60-1 | 1-Piperazinecarboxylic acid, 4-[2-(4-nitrophenyl)ethyl]-, 1,1-dimethylethyl ester
CAS No: 130636-60-1 Catalog No: AG000UQM MDL No:MFCD12963748
Product Description
Catalog Number:
AG000UQM
Chemical Name:
1-Piperazinecarboxylic acid, 4-[2-(4-nitrophenyl)ethyl]-, 1,1-dimethylethyl ester
CAS Number:
130636-60-1
Molecular Formula:
C17H25N3O4
Molecular Weight:
335.3981
MDL Number:
MFCD12963748
IUPAC Name:
tert-butyl 4-[2-(4-nitrophenyl)ethyl]piperazine-1-carboxylate
InChI:
InChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-12-10-18(11-13-19)9-8-14-4-6-15(7-5-14)20(22)23/h4-7H,8-13H2,1-3H3
InChI Key:
RBEXASHZNSBASY-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)CCc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.185g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.404g/mol
Monoisotopic Mass:
335.185g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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