4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid

C9H12N4O4 — CID 55244256

IUPAC4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C9H12N4O4/c1-17-5-2-6(9(15)16)13(3-5)8(14)7-10-4-11-12-7/h4-6H,2-3H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyLXHOBJJOLIHKNG-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.88
Rot. Bonds3

About 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 55244256) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID55244256
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C9H12N4O4/c1-17-5-2-6(9(15)16)13(3-5)8(14)7-10-4-11-12-7/h4-6H,2-3H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyLXHOBJJOLIHKNG-UHFFFAOYSA-N
XLogP-0.88
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 55244256) is 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2ncn[nH]2)C1.
What is the InChIKey of 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LXHOBJJOLIHKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-17-5-2-6(9(15)16)13(3-5)8(14)7-10-4-11-12-7/h4-6H,2-3H2,1H3,(H,15,16)(H,10,11,12).
What are the key properties of 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55244256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).