2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid

C16H17FN4O4 — CID 166303122

IUPAC2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCC[C@H]2COc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN4O4/c17-11-3-5-13(6-4-11)25-10-12-2-1-7-21(12)16(24)14-8-20(19-18-14)9-15(22)23/h3-6,8,12H,1-2,7,9-10H2,(H,22,23)/t12-/m0/s1
InChIKeyWSSRSWHREKLVBG-LBPRGKRZSA-N
MW348.33 g/mol
LogP1.19
Rot. Bonds6

About 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid

2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid (PubChem CID 166303122) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid
PubChem CID166303122
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCC[C@H]2COc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN4O4/c17-11-3-5-13(6-4-11)25-10-12-2-1-7-21(12)16(24)14-8-20(19-18-14)9-15(22)23/h3-6,8,12H,1-2,7,9-10H2,(H,22,23)/t12-/m0/s1
InChIKeyWSSRSWHREKLVBG-LBPRGKRZSA-N
XLogP1.19
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic 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-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66287918
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223
(2S)-2-[(4-fluorophenoxy)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 138053708
2-[4-(2,3-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289604
3-[(2R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]piperidin-2-yl]propanoic acid
CID 124701425
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429432
2-[4-(3-hydroxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66288752
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
CID 66290841
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731
2-[4-(4-hydroxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid (CID 166303122) is 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CCC[C@H]2COc2ccc(F)cc2)nn1.
What is the InChIKey of 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid?
The InChIKey is WSSRSWHREKLVBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FN4O4/c17-11-3-5-13(6-4-11)25-10-12-2-1-7-21(12)16(24)14-8-20(19-18-14)9-15(22)23/h3-6,8,12H,1-2,7,9-10H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid?
2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid has a molecular weight of 348.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carbonyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 166303122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).