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168160-77-8 | 2-Piperazineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-3-oxo-, ethyl ester
CAS No: 168160-77-8 Catalog No: AG001XVQ MDL No:MFCD06795957
Product Description
Catalog Number:
AG001XVQ
Chemical Name:
2-Piperazineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-3-oxo-, ethyl ester
CAS Number:
168160-77-8
Molecular Formula:
C13H22N2O5
Molecular Weight:
286.3242
MDL Number:
MFCD06795957
IUPAC Name:
tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
InChI:
InChI=1S/C13H22N2O5/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)
InChI Key:
NJHZZPIDXJKZKV-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.153g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
286.328g/mol
Monoisotopic Mass:
286.153g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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