[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate

C31H34N2O4 — CID 54338146

IUPAC[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate
SMILESC[C@@H](NC(=O)c1ccccc1C(=O)OC[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-21(23-10-6-5-7-11-23)32-29(35)26-12-8-9-13-27(26)30(36)37-20-22-18-28(34)33(19-22)25-16-14-24(15-17-25)31(2,3)4/h5-17,21-22H,18-20H2,1-4H3,(H,32,35)/t21-,22-/m1/s1
InChIKeyTWZPJMVZTPUFOP-FGZHOGPDSA-N
MW498.62 g/mol
LogP5.68
Rot. Bonds7

About [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate

[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate (PubChem CID 54338146) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate.

Molecular Properties

Compound Name[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate
PubChem CID54338146
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate
SMILESC[C@@H](NC(=O)c1ccccc1C(=O)OC[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1)c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-21(23-10-6-5-7-11-23)32-29(35)26-12-8-9-13-27(26)30(36)37-20-22-18-28(34)33(19-22)25-16-14-24(15-17-25)31(2,3)4/h5-17,21-22H,18-20H2,1-4H3,(H,32,35)/t21-,22-/m1/s1
InChIKeyTWZPJMVZTPUFOP-FGZHOGPDSA-N
XLogP5.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5-oxo-1-phenylpyrrolidin-3-yl)methylcarbamoyl]benzoate
CID 16918311
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 10711185
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871381
1-(4-methoxyphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 4714649
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
N-butan-2-yl-1-(4-tert-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187207
methyl 2-[2-oxo-4-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]benzoate
CID 113189141
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16918926
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-(1-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46589225
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide
CID 16918291

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The IUPAC name of [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate (CID 54338146) is [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate.
What is the SMILES notation for [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The canonical SMILES for [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate is C[C@@H](NC(=O)c1ccccc1C(=O)OC[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1)c1ccccc1.
What is the InChIKey of [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The InChIKey is TWZPJMVZTPUFOP-FGZHOGPDSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-21(23-10-6-5-7-11-23)32-29(35)26-12-8-9-13-27(26)30(36)37-20-22-18-28(34)33(19-22)25-16-14-24(15-17-25)31(2,3)4/h5-17,21-22H,18-20H2,1-4H3,(H,32,35)/t21-,22-/m1/s1.
What are the key properties of [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
[(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate has a molecular weight of 498.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl 2-[[(1R)-1-phenylethyl]carbamoyl]benzoate is sourced from PubChem (CID 54338146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).