3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C20H20N2O4 — CID 108745437

IUPAC3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(N2CC(C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-5-7-17(8-6-13)22-12-16(10-18(22)23)19(24)21-11-14-3-2-4-15(9-14)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyBYSDUQIILXSNEQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.36
Rot. Bonds5

About 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 108745437) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID108745437
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(N2CC(C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-5-7-17(8-6-13)22-12-16(10-18(22)23)19(24)21-11-14-3-2-4-15(9-14)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyBYSDUQIILXSNEQ-UHFFFAOYSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-methylphenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 33278455
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
(3S)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 51950357
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108767721
1-(4-methylphenyl)-5-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 43013798
(3R)-1-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 28892382
3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 166178785
(3S)-1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9103777
N-benzyl-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2872612
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 108745437) is 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is Cc1ccc(N2CC(C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1.
What is the InChIKey of 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BYSDUQIILXSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-5-7-17(8-6-13)22-12-16(10-18(22)23)19(24)21-11-14-3-2-4-15(9-14)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).