2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid

C22H26N2O3 — CID 57078839

IUPAC2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC(CN1CCCC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c25-21(13-12-17-8-4-5-11-19(17)22(26)27)23-20(16-24-14-6-7-15-24)18-9-2-1-3-10-18/h1-5,8-11,20H,6-7,12-16H2,(H,23,25)(H,26,27)
InChIKeyIIQDOISZYREUSP-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.27
Rot. Bonds8

About 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid

2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid (PubChem CID 57078839) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid
PubChem CID57078839
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC(CN1CCCC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c25-21(13-12-17-8-4-5-11-19(17)22(26)27)23-20(16-24-14-6-7-15-24)18-9-2-1-3-10-18/h1-5,8-11,20H,6-7,12-16H2,(H,23,25)(H,26,27)
InChIKeyIIQDOISZYREUSP-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid with MolForge

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Related Compounds

4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
4-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzoic acid
CID 23645386
4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid
CID 25021195
3-[(2r)-2-{[(2r)-2-Amino-2-Phenylacetyl]amino}-2-(Dihydroxyboranyl)ethyl]benzoic Acid
CID 71562534
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
4-({[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}methyl)benzoic acid
CID 698975
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
2-{[(2-Oxo-3-azepanyl)amino]carbonyl}benzoic acid
CID 2813117

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid (CID 57078839) is 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)NC(CN1CCCC1)c1ccccc1.
What is the InChIKey of 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid?
The InChIKey is IIQDOISZYREUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21(13-12-17-8-4-5-11-19(17)22(26)27)23-20(16-24-14-6-7-15-24)18-9-2-1-3-10-18/h1-5,8-11,20H,6-7,12-16H2,(H,23,25)(H,26,27).
What are the key properties of 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid?
2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid is sourced from PubChem (CID 57078839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).