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

C11H16N4O4 — CID 43211300

IUPAC4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C11H16N4O4/c1-7(15-6-12-5-13-15)10(16)14-4-8(19-2)3-9(14)11(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyMPJFMJHWXYDHJU-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.46
Rot. Bonds4

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

4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43211300) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID43211300
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C11H16N4O4/c1-7(15-6-12-5-13-15)10(16)14-4-8(19-2)3-9(14)11(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyMPJFMJHWXYDHJU-UHFFFAOYSA-N
XLogP-0.46
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 43211300) is 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)C(C)n2cncn2)C1.
What is the InChIKey of 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MPJFMJHWXYDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7(15-6-12-5-13-15)10(16)14-4-8(19-2)3-9(14)11(17)18/h5-9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43211300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).