methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

C23H28N2O3 — CID 26344788

IUPACmethyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-3-5-19(6-4-17)16-25-21(11-12-22(25)26)13-14-24-15-18-7-9-20(10-8-18)23(27)28-2/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyWCAHMBFXLJGYSQ-NRFANRHFSA-N
MW380.49 g/mol
LogP3.45
Rot. Bonds8

About methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 26344788) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID26344788
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-3-5-19(6-4-17)16-25-21(11-12-22(25)26)13-14-24-15-18-7-9-20(10-8-18)23(27)28-2/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyWCAHMBFXLJGYSQ-NRFANRHFSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337815
methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 42237194
methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 74501429
methyl 4-[[2-[(2R)-1-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26356113
methyl 4-[[2-[(2S)-5-oxo-1-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 98253467
methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337158
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541670
1-[(4-chlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 45215570
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
5-[2-(ethylamino)ethyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 56858054
ethyl 5-[[2-oxo-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 45175261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 26344788) is methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is WCAHMBFXLJGYSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-3-5-19(6-4-17)16-25-21(11-12-22(25)26)13-14-24-15-18-7-9-20(10-8-18)23(27)28-2/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 380.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 26344788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).