1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

C13H19N5O3 — CID 79311104

IUPAC1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)N2CC(n3cc(C(=O)O)nn3)C2)CC1C
InChIInChI=1S/C13H19N5O3/c1-8-3-16(4-9(8)2)13(21)17-5-10(6-17)18-7-11(12(19)20)14-15-18/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyMETHMYKVAODKNI-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.54
Rot. Bonds2

About 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311104) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311104
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)N2CC(n3cc(C(=O)O)nn3)C2)CC1C
InChIInChI=1S/C13H19N5O3/c1-8-3-16(4-9(8)2)13(21)17-5-10(6-17)18-7-11(12(19)20)14-15-18/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyMETHMYKVAODKNI-UHFFFAOYSA-N
XLogP0.54
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[1-(2-methylpiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310630
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-[(2R)-pyrrolidine-2-carbonyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104901262
1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 116678369
1-[1-[cyclopentyl(methyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309643
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-[(3-methylcyclopentyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 114548843

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311104) is 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is CC1CN(C(=O)N2CC(n3cc(C(=O)O)nn3)C2)CC1C.
What is the InChIKey of 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is METHMYKVAODKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-8-3-16(4-9(8)2)13(21)17-5-10(6-17)18-7-11(12(19)20)14-15-18/h7-10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).