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206879-94-9 | 1-Piperazinecarboxylic acid, 4-(3-nitrophenyl)-, 1,1-dimethylethyl ester
CAS No: 206879-94-9 Catalog No: AG002IQP MDL No:
Product Description
Catalog Number:
AG002IQP
Chemical Name:
1-Piperazinecarboxylic acid, 4-(3-nitrophenyl)-, 1,1-dimethylethyl ester
CAS Number:
206879-94-9
Molecular Formula:
C15H21N3O4
Molecular Weight:
307.3449
IUPAC Name:
tert-butyl 4-(3-nitrophenyl)piperazine-1-carboxylate
InChI:
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-9-7-16(8-10-17)12-5-4-6-13(11-12)18(20)21/h4-6,11H,7-10H2,1-3H3
InChI Key:
DUTLKLPXMPHUMV-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1cccc(c1)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.35g/mol
Monoisotopic Mass:
307.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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