(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile

C12H21N3O — CID 11127915

IUPAC(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H21N3O/c1-4-12(2,3)14-9-11(16)15-7-5-6-10(15)8-13/h10,14H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyDXLCUOPSMUWYFG-JTQLQIEISA-N
MW223.32 g/mol
LogP1.28
Rot. Bonds4

About (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11127915) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11127915
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H21N3O/c1-4-12(2,3)14-9-11(16)15-7-5-6-10(15)8-13/h10,14H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyDXLCUOPSMUWYFG-JTQLQIEISA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

FE-999011
CID 10130510
(2S,5S)-1-(N-cyclopentylglycyl)-5-methylpyrrolidine-2-carbonitrile
CID 10243173
(2S,5R)-1-(N-(tert-butyl)glycyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 10376704
(2S,5R)-1-(N-cyclopentylglycyl)-5-prop-1-ynylpyrrolidine-2-carbonitrile
CID 10445283
(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonitrile
CID 10932707
(2S)-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 11117606
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(propan-2-yl)ethanediamide
CID 3156743
1-(2-Cyclohexylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9795464
1-(2-Cycloheptylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9882325
1-[2-(3,3-Dimethyl-butylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 9903629
Ile-Pro-CN
CID 10176680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11127915) is (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is CCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is DXLCUOPSMUWYFG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-12(2,3)14-9-11(16)15-7-5-6-10(15)8-13/h10,14H,4-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11127915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).