(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H22FN3O7S — CID 135238511

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H22FN3O7S/c20-14-1-3-15(4-2-14)31(27,28)22-11-12-29-19(13-22)7-9-21(10-8-19)18(26)30-23-16(24)5-6-17(23)25/h1-4H,5-13H2
InChIKeyWAKAFAWQLGONBP-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.88
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238511) has the molecular formula C19H22FN3O7S and a molecular weight of 455.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238511
Molecular FormulaC19H22FN3O7S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H22FN3O7S/c20-14-1-3-15(4-2-14)31(27,28)22-11-12-29-19(13-22)7-9-21(10-8-19)18(26)30-23-16(24)5-6-17(23)25/h1-4H,5-13H2
InChIKeyWAKAFAWQLGONBP-UHFFFAOYSA-N
XLogP0.88
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10858373, Example 2
CID 135238398
Morpholino[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 802533
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 1327341
US10858373, Example 7
CID 135238383
US10858373, Example 34
CID 135238386
CID 134810820
CID 134810820
(2,6-Dimethylmorpholino)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 2930168
Sdccgsbi-0662550.P001
CID 134787737
Tert-butyl 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502763
Tert-butyl 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502776
Tert-butyl 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126505654
4-(4-Fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 126527396

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238511) is (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is WAKAFAWQLGONBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O7S/c20-14-1-3-15(4-2-14)31(27,28)22-11-12-29-19(13-22)7-9-21(10-8-19)18(26)30-23-16(24)5-6-17(23)25/h1-4H,5-13H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 455.46 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).