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CAS 794460-89-2 manufacturers and suppliers on PharmaCompass

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  • Chemistry
INESFTOSFRZYTN-VIFPVBQESA-N
Also known as: 794460-89-2, (2s)-1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile, 739364-93-3, Schembl8274117, Amy19207, (2s)-1-[[(2-amino-1,1-dimethylethyl)amino]acetyl]-2-pyrrolidinecarbonitrile
Molecular Formula
C11H20N4O
Molecular Weight
224.30  g/mol
InChI Key
INESFTOSFRZYTN-VIFPVBQESA-N

1 2D Structure

INESFTOSFRZYTN-VIFPVBQESA-N

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 Weight 224.30 g/mol
Molecular Formula C11H20N4O
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass224.16371127 g/mol
Monoisotopic Mass224.16371127 g/mol
Topological Polar Surface Area82.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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