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

C11H16N4O3 — CID 50948700

IUPAC5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1cnnc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-2-3-14-7-12-13-9(14)6-15-5-8(11(17)18)4-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyXHCNCEWQVIMBDG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.12
Rot. Bonds5

About 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 50948700) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID50948700
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1cnnc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-2-3-14-7-12-13-9(14)6-15-5-8(11(17)18)4-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyXHCNCEWQVIMBDG-UHFFFAOYSA-N
XLogP0.12
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 50948700) is 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is CCCn1cnnc1CN1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XHCNCEWQVIMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-3-14-7-12-13-9(14)6-15-5-8(11(17)18)4-10(15)16/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50948700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).