ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate

C21H22N2O4 — CID 28935183

IUPACethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-11-16(12-10-15)22-20(25)17-13-18(24)23(2)19(17)14-7-5-4-6-8-14/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyHGYDUIAHCAWRBI-HKUYNNGSSA-N
MW366.42 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 28935183) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate
PubChem CID28935183
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-11-16(12-10-15)22-20(25)17-13-18(24)23(2)19(17)14-7-5-4-6-8-14/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyHGYDUIAHCAWRBI-HKUYNNGSSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl)amino]benzoate
CID 42652876
(2R,3S)-N-(4-acetylphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29132676
N-(4-hydroxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 42651384
(2R,3S)-N-(4-hydroxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29131499
propyl 4-[[(2S,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]amino]benzoate
CID 29135302
methyl 4-[[(2S,3S)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]amino]benzoate
CID 29138864
(2S,3R)-N-(2-hydroxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29136577
(2S,3S)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29134238
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
(2R,3R)-1-methyl-N-naphthalen-1-yl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29130811
(2R,3R)-N-(2-methoxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29136953
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate (CID 28935183) is ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is HGYDUIAHCAWRBI-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-11-16(12-10-15)22-20(25)17-13-18(24)23(2)19(17)14-7-5-4-6-8-14/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 28935183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).