cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C18H21NO4 — CID 17456807

IUPACcycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC1CCCCCC1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C18H21NO4/c20-16-11-12-17(21)19(16)14-9-7-13(8-10-14)18(22)23-15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-12H2
InChIKeyGEKPVEZCVDTHOC-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.22
Rot. Bonds3

About cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 17456807) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namecycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID17456807
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namecycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC1CCCCCC1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C18H21NO4/c20-16-11-12-17(21)19(16)14-9-7-13(8-10-14)18(22)23-15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-12H2
InChIKeyGEKPVEZCVDTHOC-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 17456807) is cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OC1CCCCCC1)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is GEKPVEZCVDTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16-11-12-17(21)19(16)14-9-7-13(8-10-14)18(22)23-15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-12H2.
What are the key properties of cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 315.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 17456807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).