4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C15H17F3N2O4 — CID 122020325

IUPAC4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC2C(O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)12(21)11-2-1-7-20(11)14(24)19-8-9-3-5-10(6-4-9)13(22)23/h3-6,11-12,21H,1-2,7-8H2,(H,19,24)(H,22,23)
InChIKeyTVSRCSLVAJAPNT-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.98
Rot. Bonds4

About 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020325) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020325
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC2C(O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)12(21)11-2-1-7-20(11)14(24)19-8-9-3-5-10(6-4-9)13(22)23/h3-6,11-12,21H,1-2,7-8H2,(H,19,24)(H,22,23)
InChIKeyTVSRCSLVAJAPNT-UHFFFAOYSA-N
XLogP1.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020851
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020325) is 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCC2C(O)C(F)(F)F)cc1.
What is the InChIKey of 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is TVSRCSLVAJAPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)12(21)11-2-1-7-20(11)14(24)19-8-9-3-5-10(6-4-9)13(22)23/h3-6,11-12,21H,1-2,7-8H2,(H,19,24)(H,22,23).
What are the key properties of 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 346.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).