(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C20H26N2O4 — CID 134865858

IUPAC(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCCC(COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)C1
InChIInChI=1S/C20H26N2O4/c1-3-21-10-6-7-15(12-21)13-26-20(25)16-8-4-5-9-17(16)22-18(23)11-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyBINQIJHLGNUKBW-MLCCFXAWSA-N
MW358.44 g/mol
LogP2.47
Rot. Bonds5

About (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 134865858) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID134865858
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCCC(COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)C1
InChIInChI=1S/C20H26N2O4/c1-3-21-10-6-7-15(12-21)13-26-20(25)16-8-4-5-9-17(16)22-18(23)11-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyBINQIJHLGNUKBW-MLCCFXAWSA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392655
[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392656
(1-ethylpiperidin-4-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 134866440
(1-methylpiperidin-2-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 101369720
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 102332622
(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57390836
[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 10623606
pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10592050
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57397987
[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 102425334
[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
CID 91900363

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 134865858) is (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1CCCC(COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is BINQIJHLGNUKBW-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-21-10-6-7-15(12-21)13-26-20(25)16-8-4-5-9-17(16)22-18(23)11-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 134865858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).