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

C18H26N2O3S — CID 26337815

IUPACmethyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CCSC)cc1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)15-5-3-14(4-6-15)13-19-10-9-16-7-8-17(21)20(16)11-12-24-2/h3-6,16,19H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyBJODBTMIAYTQNF-INIZCTEOSA-N
MW350.48 g/mol
LogP2.31
Rot. Bonds9

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

methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 26337815) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID26337815
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CCSC)cc1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)15-5-3-14(4-6-15)13-19-10-9-16-7-8-17(21)20(16)11-12-24-2/h3-6,16,19H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyBJODBTMIAYTQNF-INIZCTEOSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate with MolForge

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Related Compounds

5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
CID 45182199
methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26344788
methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 42237194
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-[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-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337158
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 45238572
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
5-[2-(ethylamino)ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 56859292
1-(2-methoxyethyl)-5-[2-(naphthalen-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118757536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 26337815) is methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CCSC)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is BJODBTMIAYTQNF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-23-18(22)15-5-3-14(4-6-15)13-19-10-9-16-7-8-17(21)20(16)11-12-24-2/h3-6,16,19H,7-13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 350.48 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 26337815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).