butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C24H28N2O4 — CID 9056132

IUPACbutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-4-5-12-30-24(29)18-7-9-20(10-8-18)25-23(28)19-14-22(27)26(15-19)21-11-6-16(2)17(3)13-21/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyMVCXGZUJENYHSA-LJQANCHMSA-N
MW408.50 g/mol
LogP4.25
Rot. Bonds7

About butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9056132) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9056132
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-4-5-12-30-24(29)18-7-9-20(10-8-18)25-23(28)19-14-22(27)26(15-19)21-11-6-16(2)17(3)13-21/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyMVCXGZUJENYHSA-LJQANCHMSA-N
XLogP4.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18287745
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7543540
propyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18205619
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
ethyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186826
1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113186155
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(propylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40964186
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
1-(3,4-dimethylphenyl)-N-[4-(ethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 6497658

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9056132) is butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is MVCXGZUJENYHSA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-5-12-30-24(29)18-7-9-20(10-8-18)25-23(28)19-14-22(27)26(15-19)21-11-6-16(2)17(3)13-21/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 408.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9056132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).