3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid

C15H17FN4O2 — CID 136583252

IUPAC3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2Cn2ccnn2)c(F)c1
InChIInChI=1S/C15H17FN4O2/c16-14-8-11(15(21)22)3-4-12(14)9-19-6-1-2-13(19)10-20-7-5-17-18-20/h3-5,7-8,13H,1-2,6,9-10H2,(H,21,22)/t13-/m0/s1
InChIKeyGYMIBTYMKNTZQL-ZDUSSCGKSA-N
MW304.32 g/mol
LogP1.78
Rot. Bonds5

About 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid

3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 136583252) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID136583252
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Name3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2Cn2ccnn2)c(F)c1
InChIInChI=1S/C15H17FN4O2/c16-14-8-11(15(21)22)3-4-12(14)9-19-6-1-2-13(19)10-20-7-5-17-18-20/h3-5,7-8,13H,1-2,6,9-10H2,(H,21,22)/t13-/m0/s1
InChIKeyGYMIBTYMKNTZQL-ZDUSSCGKSA-N
XLogP1.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583251
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 136583254
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 56780416
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291663
[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949588
1-[(4-carbamoyl-2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43441046
[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 99856614
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 136583252) is 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC[C@H]2Cn2ccnn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is GYMIBTYMKNTZQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN4O2/c16-14-8-11(15(21)22)3-4-12(14)9-19-6-1-2-13(19)10-20-7-5-17-18-20/h3-5,7-8,13H,1-2,6,9-10H2,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 304.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).