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 Formula	C₁₅H₂₀N₂O₃
Molecular Weight	276.33 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.6
Heavy Atom Count	20
Formal Charge	0
Complexity	370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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