(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C19H24FN3O4S — CID 25354358

IUPAC(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H24FN3O4S/c20-16-3-1-2-4-17(16)21-6-8-22(9-7-21)19(25)14-11-18(24)23(12-14)15-5-10-28(26,27)13-15/h1-4,14-15H,5-13H2/t14-,15+/m1/s1
InChIKeyMGCFORFBDGDJBX-CABCVRRESA-N
MW409.48 g/mol
LogP0.51
Rot. Bonds3

About (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 25354358) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID25354358
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Name(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H24FN3O4S/c20-16-3-1-2-4-17(16)21-6-8-22(9-7-21)19(25)14-11-18(24)23(12-14)15-5-10-28(26,27)13-15/h1-4,14-15H,5-13H2/t14-,15+/m1/s1
InChIKeyMGCFORFBDGDJBX-CABCVRRESA-N
XLogP0.51
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 27536013
4-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 17118737
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
1-(2-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51175375
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
1-cyclohexyl-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 2986614
1-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46663955
1-cyclopentyl-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46654438
1-(2-fluoro-4-methylphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55604654
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903025
4-[4-(2-chloro-6-fluorobenzoyl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 110346141

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 25354358) is (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is MGCFORFBDGDJBX-CABCVRRESA-N. The full InChI is InChI=1S/C19H24FN3O4S/c20-16-3-1-2-4-17(16)21-6-8-22(9-7-21)19(25)14-11-18(24)23(12-14)15-5-10-28(26,27)13-15/h1-4,14-15H,5-13H2/t14-,15+/m1/s1.
What are the key properties of (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 409.48 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 25354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).