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Also known as: 911705-40-3, 3-oxo-2-phenyl-piperazine-1-carboxylic acid tert-butyl ester, Schembl2539220, 1-boc-3-oxo-2-phenylpiperazine, Xwyogpgttfwzap-uhfffaoysa-n, Cs-d0486
Molecular Formula
C15H20N2O3
Molecular Weight
276.33  g/mol
InChI Key
XWYOGPGTTFWZAP-UHFFFAOYSA-N

CAS	911705-40-3
1 2D Structure

CAS	911705-40-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 3-oxo-2-phenylpiperazine-1-carboxylate
2.1.2 InChI
InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-10-9-16-13(18)12(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,18)
2.1.3 InChI Key
XWYOGPGTTFWZAP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNC(=O)C1C2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 911705-40-3

2. 3-oxo-2-phenyl-piperazine-1-carboxylic Acid Tert-butyl Ester

3. Schembl2539220

4. 1-boc-3-oxo-2-phenylpiperazine

5. Xwyogpgttfwzap-uhfffaoysa-n

6. Cs-d0486

7. Mfcd28579819

8. Akos027255478

9. As-68179

10. W10309

11. Tert-butyl3-oxo-2-phenylpiperazine-1-carboxylate

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 276.33 g/mol
Molecular Formula C15H20N2O3
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.6
Heavy Atom Count20
Formal Charge0
Complexity370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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