2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid

C16H19FN4O2 — CID 154746783

IUPAC2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCC2c2cccc(F)c2)nn1
InChIInChI=1S/C16H19FN4O2/c17-13-4-1-3-12(9-13)15-5-2-7-20(15)8-6-14-10-21(19-18-14)11-16(22)23/h1,3-4,9-10,15H,2,5-8,11H2,(H,22,23)
InChIKeyGKUZBVHWTQDEGF-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.88
Rot. Bonds6

About 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid

2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid (PubChem CID 154746783) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid
PubChem CID154746783
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCC2c2cccc(F)c2)nn1
InChIInChI=1S/C16H19FN4O2/c17-13-4-1-3-12(9-13)15-5-2-7-20(15)8-6-14-10-21(19-18-14)11-16(22)23/h1,3-4,9-10,15H,2,5-8,11H2,(H,22,23)
InChIKeyGKUZBVHWTQDEGF-UHFFFAOYSA-N
XLogP1.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid (CID 154746783) is 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCN2CCCC2c2cccc(F)c2)nn1.
What is the InChIKey of 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The InChIKey is GKUZBVHWTQDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-13-4-1-3-12(9-13)15-5-2-7-20(15)8-6-14-10-21(19-18-14)11-16(22)23/h1,3-4,9-10,15H,2,5-8,11H2,(H,22,23).
What are the key properties of 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid?
2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid has a molecular weight of 318.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 154746783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).