4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile

C9H13N3O2 — CID 167446415

IUPAC4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCNCC(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C9H13N3O2/c1-11-4-9(14)12-5-7(6-13)2-8(12)3-10/h6-8,11H,2,4-5H2,1H3
InChIKeyBUAWJJLJOAJLOP-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.85
Rot. Bonds3

About 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile

4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 167446415) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID167446415
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCNCC(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C9H13N3O2/c1-11-4-9(14)12-5-7(6-13)2-8(12)3-10/h6-8,11H,2,4-5H2,1H3
InChIKeyBUAWJJLJOAJLOP-UHFFFAOYSA-N
XLogP-0.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline
CID 166487907
1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile
CID 168892956
1-[2-(methylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
CID 91602269
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 168892849
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
CID 23461544
N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
CID 167445894
1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde
CID 20648600
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 163373573
2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline
CID 167446042
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008

Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile (CID 167446415) is 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile is CNCC(=O)N1CC(C=O)CC1C#N.
What is the InChIKey of 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BUAWJJLJOAJLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-11-4-9(14)12-5-7(6-13)2-8(12)3-10/h6-8,11H,2,4-5H2,1H3.
What are the key properties of 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile?
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 195.22 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 167446415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).