1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate

C21H27NO5 — CID 118895008

IUPAC1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
SMILESCC(CN1C(=O)CC(COC2CCCCC2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C21H27NO5/c1-15(27-21(25)16-8-4-2-5-9-16)13-22-19(23)12-17(20(22)24)14-26-18-10-6-3-7-11-18/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3
InChIKeyMRSWOIXJNYAYAE-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.96
Rot. Bonds7

About 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate

1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate (PubChem CID 118895008) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
PubChem CID118895008
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
SMILESCC(CN1C(=O)CC(COC2CCCCC2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C21H27NO5/c1-15(27-21(25)16-8-4-2-5-9-16)13-22-19(23)12-17(20(22)24)14-26-18-10-6-3-7-11-18/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3
InChIKeyMRSWOIXJNYAYAE-UHFFFAOYSA-N
XLogP2.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
The IUPAC name of 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate (CID 118895008) is 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate.
What is the SMILES notation for 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
The canonical SMILES for 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate is CC(CN1C(=O)CC(COC2CCCCC2)C1=O)OC(=O)c1ccccc1.
What is the InChIKey of 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
The InChIKey is MRSWOIXJNYAYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-15(27-21(25)16-8-4-2-5-9-16)13-22-19(23)12-17(20(22)24)14-26-18-10-6-3-7-11-18/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3.
What are the key properties of 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate has a molecular weight of 373.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexyloxymethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate is sourced from PubChem (CID 118895008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).