3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C22H24N2O4 — CID 108767721

IUPAC3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCCc1cccc(C)c1N1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C22H24N2O4/c1-3-16-8-4-6-14(2)20(16)24-13-18(11-19(24)25)21(26)23-12-15-7-5-9-17(10-15)22(27)28/h4-10,18H,3,11-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXYMLIEBXVQAACO-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.92
Rot. Bonds6

About 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 108767721) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID108767721
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCCc1cccc(C)c1N1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C22H24N2O4/c1-3-16-8-4-6-14(2)20(16)24-13-18(11-19(24)25)21(26)23-12-15-7-5-9-17(10-15)22(27)28/h4-10,18H,3,11-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyXYMLIEBXVQAACO-UHFFFAOYSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(3S)-1-(2-ethyl-6-methylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 29183622
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
1-(2,6-diethylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113186866
3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056341
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
N-benzyl-1-(2-methyl-6-propan-2-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186967
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
1-(2-ethyl-6-methylphenyl)-5-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108771124
(3S)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 51950357
3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 166178785
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
N-(2,6-dichlorophenyl)-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186499

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 108767721) is 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is CCc1cccc(C)c1N1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is XYMLIEBXVQAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-16-8-4-6-14(2)20(16)24-13-18(11-19(24)25)21(26)23-12-15-7-5-9-17(10-15)22(27)28/h4-10,18H,3,11-13H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).