2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid

C16H20N2O4 — CID 119346411

IUPAC2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCc1cc(C)cc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)c1
InChIInChI=1S/C16H20N2O4/c1-10-6-11(2)8-12(7-10)18-5-4-13(16(18)22)15(21)17(3)9-14(19)20/h6-8,13H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyVHBQMVLAEFWBQL-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.20
Rot. Bonds4

About 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid

2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid (PubChem CID 119346411) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
PubChem CID119346411
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCc1cc(C)cc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)c1
InChIInChI=1S/C16H20N2O4/c1-10-6-11(2)8-12(7-10)18-5-4-13(16(18)22)15(21)17(3)9-14(19)20/h6-8,13H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyVHBQMVLAEFWBQL-UHFFFAOYSA-N
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741834
1-cyclohexyl-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16077257
N1-(3,5-dimethylphenyl)-N2-(3-(2-oxopyrrolidin-1-yl)propyl)oxalamide
CID 7292736
[(3,5-Dimethyl-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44373044
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3,5-dimethyl-phenyl)-amino]-acetic acid
CID 44373107
2-[Carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
CID 45271607
Methyl 1-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxylate
CID 2943725
1-(3,5-Dimethylphenyl)pyrrolidin-2-one
CID 847897
1-(3-Methylphenyl)-2-oxo-3-pyrrolidinecarboxylic acid
CID 4576309
1-(3,5-Dimethylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 24275213
(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 715855
2-(N-acetyl-3-methylanilino)acetic acid
CID 14484965

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid (CID 119346411) is 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid is Cc1cc(C)cc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The InChIKey is VHBQMVLAEFWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10-6-11(2)8-12(7-10)18-5-4-13(16(18)22)15(21)17(3)9-14(19)20/h6-8,13H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid has a molecular weight of 304.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119346411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).