1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide

C8H13N3O — CID 131219478

IUPAC1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CCN(CC#N)C1
InChIInChI=1S/C8H13N3O/c1-10-8(12)7-2-4-11(6-7)5-3-9/h7H,2,4-6H2,1H3,(H,10,12)
InChIKeyXXFHIRKIQCFKEA-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.42
Rot. Bonds2

About 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide

1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 131219478) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID131219478
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CCN(CC#N)C1
InChIInChI=1S/C8H13N3O/c1-10-8(12)7-2-4-11(6-7)5-3-9/h7H,2,4-6H2,1H3,(H,10,12)
InChIKeyXXFHIRKIQCFKEA-UHFFFAOYSA-N
XLogP-0.42
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanobutyl)-N-methylpiperidine-4-carboxamide
CID 55136373
1-(2-cyanoacetyl)-N-methylpyrrolidine-3-carboxamide
CID 130957847
1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
CID 78948240
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 156532471
1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 130917589
1-[2-(cyanomethylamino)-2-oxoacetyl]-N-methylpiperidine-3-carboxamide
CID 103195511
ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
1-(5-cyano-5-methylhexyl)-N-methylpiperidine-3-carboxamide
CID 106710159
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide
CID 156532691
N-[1-(cyanomethyl)piperidin-4-yl]-2-propylpentanamide
CID 115532353
(3R)-N-methyl-1-propan-2-ylpyrrolidine-3-carboxamide
CID 130272211
1-acetyl-N-methylpyrrolidine-3-carboxamide;ethane
CID 171808100

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide (CID 131219478) is 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CCN(CC#N)C1.
What is the InChIKey of 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is XXFHIRKIQCFKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-8(12)7-2-4-11(6-7)5-3-9/h7H,2,4-6H2,1H3,(H,10,12).
What are the key properties of 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide?
1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 167.21 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 131219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).