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

C26H28N2O3 — CID 42237194

IUPACmethyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H28N2O3/c1-31-26(30)21-11-9-19(10-12-21)17-27-16-15-23-13-14-25(29)28(23)18-22-7-4-6-20-5-2-3-8-24(20)22/h2-12,23,27H,13-18H2,1H3/t23-/m0/s1
InChIKeyHMDJQTVMMLWSFY-QHCPKHFHSA-N
MW416.52 g/mol
LogP4.30
Rot. Bonds8

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

methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 42237194) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID42237194
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Namemethyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H28N2O3/c1-31-26(30)21-11-9-19(10-12-21)17-27-16-15-23-13-14-25(29)28(23)18-22-7-4-6-20-5-2-3-8-24(20)22/h2-12,23,27H,13-18H2,1H3/t23-/m0/s1
InChIKeyHMDJQTVMMLWSFY-QHCPKHFHSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26344788
methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337815
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
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 45210493
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
1-(2-methoxyethyl)-5-[2-(naphthalen-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118757536
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42164350
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 42237194) is methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is HMDJQTVMMLWSFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-31-26(30)21-11-9-19(10-12-21)17-27-16-15-23-13-14-25(29)28(23)18-22-7-4-6-20-5-2-3-8-24(20)22/h2-12,23,27H,13-18H2,1H3/t23-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 4.30, 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-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 42237194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).