3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 119257620

IUPAC3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)N3CCC(C)(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-13(2)14-4-6-15(7-5-14)22-10-8-16(18(22)24)17(23)21-11-9-20(3,12-21)19(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)
InChIKeyUSLUJTAPOHMDLW-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.49
Rot. Bonds4

About 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257620) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119257620
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)N3CCC(C)(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-13(2)14-4-6-15(7-5-14)22-10-8-16(18(22)24)17(23)21-11-9-20(3,12-21)19(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)
InChIKeyUSLUJTAPOHMDLW-UHFFFAOYSA-N
XLogP2.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.49
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-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154864451
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257102
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 120806501
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 119257620) is 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(N2CCC(C(=O)N3CCC(C)(C(=O)O)C3)C2=O)cc1.
What is the InChIKey of 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is USLUJTAPOHMDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)14-4-6-15(7-5-14)22-10-8-16(18(22)24)17(23)21-11-9-20(3,12-21)19(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).