1-(2-cyanoacetyl)pyrrolidine-3-carboxamide

C8H11N3O2 — CID 104919327

IUPAC1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
SMILESN#CCC(=O)N1CCC(C(N)=O)C1
InChIInChI=1S/C8H11N3O2/c9-3-1-7(12)11-4-2-6(5-11)8(10)13/h6H,1-2,4-5H2,(H2,10,13)
InChIKeyUVJAHNRRWGLGLU-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.77
Rot. Bonds2

About 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide

1-(2-cyanoacetyl)pyrrolidine-3-carboxamide (PubChem CID 104919327) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
PubChem CID104919327
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
SMILESN#CCC(=O)N1CCC(C(N)=O)C1
InChIInChI=1S/C8H11N3O2/c9-3-1-7(12)11-4-2-6(5-11)8(10)13/h6H,1-2,4-5H2,(H2,10,13)
InChIKeyUVJAHNRRWGLGLU-UHFFFAOYSA-N
XLogP-0.77
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanoacetyl)-N-methylpyrrolidine-3-carboxamide
CID 130957847
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184
1-[2-(1-aminocyclohexyl)acetyl]pyrrolidine-3-carboxamide
CID 114081869
[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
CID 118077504
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide (CID 104919327) is 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide is N#CCC(=O)N1CCC(C(N)=O)C1.
What is the InChIKey of 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide?
The InChIKey is UVJAHNRRWGLGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-3-1-7(12)11-4-2-6(5-11)8(10)13/h6H,1-2,4-5H2,(H2,10,13).
What are the key properties of 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide?
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide has a molecular weight of 181.19 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 104919327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).