ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H24N2O4 — CID 40655624

IUPACethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)18-7-5-6-8-19(18)23-21(26)16-12-20(25)24(13-16)17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyGTEVXRDKIDFOGR-INIZCTEOSA-N
MW380.44 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 40655624) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID40655624
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)18-7-5-6-8-19(18)23-21(26)16-12-20(25)24(13-16)17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyGTEVXRDKIDFOGR-INIZCTEOSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
N-(2-carbamoylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082354
ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188992
1-(3,4-dimethylphenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17082457
ethyl 2-[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113186501
ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9395534
1-(3,4-dimethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2948276
(3S)-N-(2-cyanophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393260
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3S)-N-(2-carbamoylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425511
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 17082543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 40655624) is ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is GTEVXRDKIDFOGR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-22(27)18-7-5-6-8-19(18)23-21(26)16-12-20(25)24(13-16)17-10-9-14(2)15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 40655624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).