3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

C22H24N2O4 — CID 9056341

IUPAC3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C22H24N2O4/c1-3-14-7-5-8-15(4-2)20(14)24-13-17(12-19(24)25)21(26)23-18-10-6-9-16(11-18)22(27)28/h5-11,17H,3-4,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyRMQUWSOMFQIIGK-QGZVFWFLSA-N
MW380.44 g/mol
LogP3.50
Rot. Bonds6

About 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 9056341) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID9056341
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C22H24N2O4/c1-3-14-7-5-8-15(4-2)20(14)24-13-17(12-19(24)25)21(26)23-18-10-6-9-16(11-18)22(27)28/h5-11,17H,3-4,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyRMQUWSOMFQIIGK-QGZVFWFLSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-diethylphenyl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186941
N-(4-acetylphenyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186924
3-[[(3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9005196
3-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004553
3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056299
3-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 95180907
N-(4-cyanophenyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186937
1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108767721
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
(3S)-N-(2-chlorophenyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056331
(3R)-1-(2,6-diethylphenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056356

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (CID 9056341) is 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is RMQUWSOMFQIIGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-14-7-5-8-15(4-2)20(14)24-13-17(12-19(24)25)21(26)23-18-10-6-9-16(11-18)22(27)28/h5-11,17H,3-4,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 9056341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).