3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C16H17FN4O3 — CID 119259005

IUPAC3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(CC(=O)N2CCC(F)(C(=O)O)C2)nnn1-c1ccccc1
InChIInChI=1S/C16H17FN4O3/c1-11-13(18-19-21(11)12-5-3-2-4-6-12)9-14(22)20-8-7-16(17,10-20)15(23)24/h2-6H,7-10H2,1H3,(H,23,24)
InChIKeyRNSRFBPHVGNYPE-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.14
Rot. Bonds4

About 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259005) has the molecular formula C16H17FN4O3 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119259005
Molecular FormulaC16H17FN4O3
Molecular Weight332.33 g/mol
Exact Mass332.13
IUPAC Name3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(CC(=O)N2CCC(F)(C(=O)O)C2)nnn1-c1ccccc1
InChIInChI=1S/C16H17FN4O3/c1-11-13(18-19-21(11)12-5-3-2-4-6-12)9-14(22)20-8-7-16(17,10-20)15(23)24/h2-6H,7-10H2,1H3,(H,23,24)
InChIKeyRNSRFBPHVGNYPE-UHFFFAOYSA-N
XLogP1.14
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129470085
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
1-(2,4-dimethylpiperazin-1-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 71877360
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 97066772
1-(3-methylmorpholin-4-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 56819557
(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 120965538
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119259005) is 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1c(CC(=O)N2CCC(F)(C(=O)O)C2)nnn1-c1ccccc1.
What is the InChIKey of 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RNSRFBPHVGNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-11-13(18-19-21(11)12-5-3-2-4-6-12)9-14(22)20-8-7-16(17,10-20)15(23)24/h2-6H,7-10H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).