1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylate

2.1.2 InChI

InChI=1S/C10H15NO4.C4H11N/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-5-4-2/h4-5,7H,6H2,1-3H3,(H,12,13);5H,3-4H2,1-2H3/t7-;/m0./s1

2.1.3 InChI Key

KOPHGTIHBKZXNI-FJXQXJEOSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 800412-56-0

2. Mfcd32196607

3. (2s)-1-(tert-butoxycarbonyl)-2,5-dihydro-1h-pyrrole-2-carboxylic Acid Diethylammonium Salt

4. Wlz4268

5. Sy261293

6. Diethylamine (s)-1-boc-2,5-dihydro-1h-pyrrole-2-carboxylic Acid

7. Diethylamine(s)-1-(tert-butoxycarbonyl)-2,5-dihydro-1h-pyrrole-2-carboxylate

8. Diethylazanium;(2s)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylate

9. (2s)-1-(tert-butoxycarbonyl)-2,5-dihydro-1h-pyrrole-2-carboxylicaciddiethylammoniumsalt

2.3 Create Date

2019-12-31

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆N₂O₄
Molecular Weight	286.37 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	86.3
Heavy Atom Count	20
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 800412-56-0