(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate

C17H26FNO4 — CID 129262340

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate
SMILESCCC1CC(CF)CC(C)CC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C17H26FNO4/c1-3-12-8-13(10-18)6-11(2)7-14(9-12)17(22)23-19-15(20)4-5-16(19)21/h11-14H,3-10H2,1-2H3
InChIKeyFENOASYRQCBREI-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.03
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate (PubChem CID 129262340) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate
PubChem CID129262340
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate
SMILESCCC1CC(CF)CC(C)CC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C17H26FNO4/c1-3-12-8-13(10-18)6-11(2)7-14(9-12)17(22)23-19-15(20)4-5-16(19)21/h11-14H,3-10H2,1-2H3
InChIKeyFENOASYRQCBREI-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.03
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 (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate (CID 129262340) is (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate is CCC1CC(CF)CC(C)CC(C(=O)ON2C(=O)CCC2=O)C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate?
The InChIKey is FENOASYRQCBREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-3-12-8-13(10-18)6-11(2)7-14(9-12)17(22)23-19-15(20)4-5-16(19)21/h11-14H,3-10H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-(fluoromethyl)-7-methylcyclooctane-1-carboxylate is sourced from PubChem (CID 129262340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).