1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane

C13H25N3O — CID 142063767

IUPAC1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
SMILESCC.CCCCNCC(=O)N1CCCC1C#N
InChIInChI=1S/C11H19N3O.C2H6/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12;1-2/h10,13H,2-7,9H2,1H3;1-2H3
InChIKeyJXDWPSKHKRHTMY-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.92
Rot. Bonds5

About 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane

1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane (PubChem CID 142063767) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane.

Molecular Properties

Compound Name1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
PubChem CID142063767
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
SMILESCC.CCCCNCC(=O)N1CCCC1C#N
InChIInChI=1S/C11H19N3O.C2H6/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12;1-2/h10,13H,2-7,9H2,1H3;1-2H3
InChIKeyJXDWPSKHKRHTMY-UHFFFAOYSA-N
XLogP1.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
1-[2-(5-hydroxypentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 142063765
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 143550239
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
oxalic acid;1-[2-[2-(2-oxo-3-propan-2-ylimidazolidin-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 56670496
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
tert-butyl (2R)-1-[2-(butylamino)acetyl]pyrrolidine-2-carboxylate
CID 54275952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane?
The IUPAC name of 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane (CID 142063767) is 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane.
What is the SMILES notation for 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane?
The canonical SMILES for 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane is CC.CCCCNCC(=O)N1CCCC1C#N.
What is the InChIKey of 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane?
The InChIKey is JXDWPSKHKRHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.C2H6/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12;1-2/h10,13H,2-7,9H2,1H3;1-2H3.
What are the key properties of 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane?
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane has a molecular weight of 239.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane is sourced from PubChem (CID 142063767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).