2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid

C11H16N4O3 — CID 66287918

IUPAC2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
SMILESCCC1CCCN1C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H16N4O3/c1-2-8-4-3-5-15(8)11(18)9-6-14(13-12-9)7-10(16)17/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyCKULTTZMVVKXAB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds4

About 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid

2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid (PubChem CID 66287918) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
PubChem CID66287918
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
SMILESCCC1CCCN1C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H16N4O3/c1-2-8-4-3-5-15(8)11(18)9-6-14(13-12-9)7-10(16)17/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyCKULTTZMVVKXAB-UHFFFAOYSA-N
XLogP0.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid (CID 66287918) is 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid is CCC1CCCN1C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid?
The InChIKey is CKULTTZMVVKXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-8-4-3-5-15(8)11(18)9-6-14(13-12-9)7-10(16)17/h6,8H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid?
2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66287918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).