(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile

C11H19N3O — CID 10130510

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1
InChIKeyXGNBIYXILDDDQR-DTWKUNHWSA-N
MW209.29 g/mol
LogP0.87
Rot. Bonds1

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 10130510) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
PubChem CID10130510
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1
InChIKeyXGNBIYXILDDDQR-DTWKUNHWSA-N
XLogP0.87
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(cyanomethyl)-N-ethyl-3,3-dimethylbutanamide
CID 10130367
(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide
CID 23645883
(2S)-2-amino-N-[(1S)-1-cyanoethyl]-N,3,3-trimethylbutanamide
CID 23645888
(2S,4S)-1-((2S,3S)-2-amino-3-methylpentanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9859384
(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069363
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
1-[2-(3,3-Dimethyl-butylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 9903629
Ile-Pro-CN
CID 10176680
1-[2-(1,1-Dimethyl-propylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 11127915
2-(S)cyano-1-isoleucylpyrrolidine
CID 11469862
1-[2-(1,1,3,3-Tetramethyl-butylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 44327192
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonitrile
CID 44328300

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile (CID 10130510) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is XGNBIYXILDDDQR-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10130510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).