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

C11H18N4O2 — CID 112574857

IUPAC5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1CCC(C(=O)O)N1
InChIInChI=1S/C11H18N4O2/c1-7(2)15-10(12-6-13-15)5-8-3-4-9(14-8)11(16)17/h6-9,14H,3-5H2,1-2H3,(H,16,17)
InChIKeyZONODADSNWSTQW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.61
Rot. Bonds4

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

5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 112574857) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID112574857
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1CCC(C(=O)O)N1
InChIInChI=1S/C11H18N4O2/c1-7(2)15-10(12-6-13-15)5-8-3-4-9(14-8)11(16)17/h6-9,14H,3-5H2,1-2H3,(H,16,17)
InChIKeyZONODADSNWSTQW-UHFFFAOYSA-N
XLogP0.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (CID 112574857) is 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is CC(C)n1ncnc1CC1CCC(C(=O)O)N1.
What is the InChIKey of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZONODADSNWSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7(2)15-10(12-6-13-15)5-8-3-4-9(14-8)11(16)17/h6-9,14H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112574857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).