3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C13H20N4O3 — CID 63144947

IUPAC3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C13H20N4O3/c1-3-4-13(12(19)20)5-6-16(7-13)11(18)10(2)17-9-14-8-15-17/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyNCIANWNLWCSKNV-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.94
Rot. Bonds5

About 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63144947) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63144947
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C13H20N4O3/c1-3-4-13(12(19)20)5-6-16(7-13)11(18)10(2)17-9-14-8-15-17/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyNCIANWNLWCSKNV-UHFFFAOYSA-N
XLogP0.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103
4-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63125606
3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134195
1-[butan-2-yl(ethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149265
1-(2-acetamido-3-methylbutanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145817
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-(4-ethylpiperazine-1-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145616
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
1-(1-morpholin-4-yl-1-oxopropan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148630
1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149367
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 63144947) is 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)C(C)n2cncn2)C1.
What is the InChIKey of 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NCIANWNLWCSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-4-13(12(19)20)5-6-16(7-13)11(18)10(2)17-9-14-8-15-17/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).