1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C12H18N2O3/c1-8-9(7-13)10(15)5-6-14(8)11(16)17-12(2,3)4/h8-9H,5-6H2,1-4H3/t8-,9?/m0/s1

2.1.3 InChI Key

HWSFSGRTZMJYGQ-IENPIDJESA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2212021-56-0

2. Tert-butyl (2s)-3-cyano-2-methyl-4-oxo-piperidine-1-carboxylate

3. Schembl20015356

4. Mfcd32856687

5. Cs-0312265

6. F93941

7. (2s)-1-boc-3-cyano-2-methyl-4-oxo-piperidine

8. Tert-butyl (2s)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈N₂O₃
Molecular Weight	238.28 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	70.4
Heavy Atom Count	17
Formal Charge	0
Complexity	375
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2212021-56-0