(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H21F3N2O6 — CID 135238502

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C20H21F3N2O6/c21-20(22,23)30-15-3-1-2-13(10-15)14-11-19(29-12-14)6-8-24(9-7-19)18(28)31-25-16(26)4-5-17(25)27/h1-3,10,14H,4-9,11-12H2
InChIKeyRNXGTNSCZLZSEG-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.12
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238502) has the molecular formula C20H21F3N2O6 and a molecular weight of 442.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238502
Molecular FormulaC20H21F3N2O6
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C20H21F3N2O6/c21-20(22,23)30-15-3-1-2-13(10-15)14-11-19(29-12-14)6-8-24(9-7-19)18(28)31-25-16(26)4-5-17(25)27/h1-3,10,14H,4-9,11-12H2
InChIKeyRNXGTNSCZLZSEG-UHFFFAOYSA-N
XLogP3.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10858373, Example 49
CID 135238381
tert-butyl (3RS)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67404668
2-Tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 67404669
3-[3-(Trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240252
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 156529380

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238502) is (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RNXGTNSCZLZSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6/c21-20(22,23)30-15-3-1-2-13(10-15)14-11-19(29-12-14)6-8-24(9-7-19)18(28)31-25-16(26)4-5-17(25)27/h1-3,10,14H,4-9,11-12H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 442.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).