1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile

2.1.2 InChI

InChI=1S/C11H20N4O/c1-11(2,8-13)14-7-10(16)15-5-3-4-9(15)6-12/h9,14H,3-5,7-8,13H2,1-2H3/t9-/m0/s1

2.1.3 InChI Key

INESFTOSFRZYTN-VIFPVBQESA-N

2.1.4 Canonical SMILES

CC(C)(CN)NCC(=O)N1CCCC1C#N

2.1.5 Isomeric SMILES

CC(C)(CN)NCC(=O)N1CCC[C@H]1C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 794460-89-2

2. (2s)-1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile

3. 739364-93-3

4. Schembl8274117

5. Amy19207

6. (2s)-1-[[(2-amino-1,1-dimethylethyl)amino]acetyl]-2-pyrrolidinecarbonitrile

7. (s)-1-((1-amino-2-methylpropan-2-yl)glycyl)pyrrolidine-2-carbonitrile

8. (2s)-1-{[(1-amino-2-methylpropan-2-yl)amino]acetyl}pyrrolidine-2-carbonitrile

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₀N₄O
Molecular Weight	224.30 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	224.16371127 g/mol
Monoisotopic Mass	224.16371127 g/mol
Topological Polar Surface Area	82.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	304
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	1

CAS 794460-89-2