5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid

C17H18N4O3 — CID 136583254

IUPAC5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CN3CCC[C@H]3Cn3ccnn3)ccc2o1
InChIInChI=1S/C17H18N4O3/c22-17(23)16-9-13-8-12(3-4-15(13)24-16)10-20-6-1-2-14(20)11-21-7-5-18-19-21/h3-5,7-9,14H,1-2,6,10-11H2,(H,22,23)/t14-/m0/s1
InChIKeyUDRWAPUEUFFCBD-AWEZNQCLSA-N
MW326.36 g/mol
LogP2.39
Rot. Bonds5

About 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid

5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 136583254) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID136583254
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CN3CCC[C@H]3Cn3ccnn3)ccc2o1
InChIInChI=1S/C17H18N4O3/c22-17(23)16-9-13-8-12(3-4-15(13)24-16)10-20-6-1-2-14(20)11-21-7-5-18-19-21/h3-5,7-9,14H,1-2,6,10-11H2,(H,22,23)/t14-/m0/s1
InChIKeyUDRWAPUEUFFCBD-AWEZNQCLSA-N
XLogP2.39
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (CID 136583254) is 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CN3CCC[C@H]3Cn3ccnn3)ccc2o1.
What is the InChIKey of 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UDRWAPUEUFFCBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(23)16-9-13-8-12(3-4-15(13)24-16)10-20-6-1-2-14(20)11-21-7-5-18-19-21/h3-5,7-9,14H,1-2,6,10-11H2,(H,22,23)/t14-/m0/s1.
What are the key properties of 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 136583254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).