methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

C25H30N2O4 — CID 74501429

IUPACmethyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCC(=O)N2CC2CCc3ccccc3O2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)20-8-6-18(7-9-20)16-26-15-14-21-11-13-24(28)27(21)17-22-12-10-19-4-2-3-5-23(19)31-22/h2-9,21-22,26H,10-17H2,1H3
InChIKeyIZJQXVXKKGMYOL-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.34
Rot. Bonds8

About methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 74501429) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID74501429
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCC(=O)N2CC2CCc3ccccc3O2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)20-8-6-18(7-9-20)16-26-15-14-21-11-13-24(28)27(21)17-22-12-10-19-4-2-3-5-23(19)31-22/h2-9,21-22,26H,10-17H2,1H3
InChIKeyIZJQXVXKKGMYOL-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.34
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-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate with MolForge

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Related Compounds

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)-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-[(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-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337158
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
1-(2-methoxyethyl)-5-[2-(naphthalen-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118757536
5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
CID 45182199
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
CID 19918517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 74501429) is methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCC2CCC(=O)N2CC2CCc3ccccc3O2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is IZJQXVXKKGMYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-25(29)20-8-6-18(7-9-20)16-26-15-14-21-11-13-24(28)27(21)17-22-12-10-19-4-2-3-5-23(19)31-22/h2-9,21-22,26H,10-17H2,1H3.
What are the key properties of methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 74501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).