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183622-36-8 | 1-Piperazinecarboxylic acid, 4-(3-carboxy-4-nitrophenyl)-, 1-(1,1-dimethylethyl) ester
CAS No: 183622-36-8 Catalog No: AG0027SC MDL No:MFCD09878788
Product Description
Catalog Number:
AG0027SC
Chemical Name:
1-Piperazinecarboxylic acid, 4-(3-carboxy-4-nitrophenyl)-, 1-(1,1-dimethylethyl) ester
CAS Number:
183622-36-8
Molecular Formula:
C16H21N3O6
Molecular Weight:
351.3544
MDL Number:
MFCD09878788
IUPAC Name:
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-nitrobenzoic acid
InChI:
InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-8-6-17(7-9-18)11-4-5-13(19(23)24)12(10-11)14(20)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)
InChI Key:
UURLRAAZXIBLIQ-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1ccc(c(c1)C(=O)O)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.143g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.359g/mol
Monoisotopic Mass:
351.143g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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