CAS 1421762-88-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-methyl-3-oxo-2-phenylpiperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-11-10-17(4)14(19)13(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3

2.1.3 InChI Key

NTUSZVSOBTVCFB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCN(C(=O)C1C2=CC=CC=C2)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1421762-88-0

2. Y11420

3. Tert-butyl4-methyl-3-oxo-2-phenylpiperazine-1-carboxylate

2.3 Create Date

2016-03-04

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂N₂O₃
Molecular Weight	290.36 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.8
Heavy Atom Count	21
Formal Charge	0
Complexity	397
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