(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 127021436

IUPAC(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3.C2HF3O2/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-17H,6-14H2;(H,6,7)/t16-,17+;/m1./s1
InChIKeyWIEDLNLBMZLAGH-PPPUBMIESA-N
MW457.45 g/mol
LogP1.47
Rot. Bonds4

About (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127021436) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID127021436
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3.C2HF3O2/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-17H,6-14H2;(H,6,7)/t16-,17+;/m1./s1
InChIKeyWIEDLNLBMZLAGH-PPPUBMIESA-N
XLogP1.47
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS*,6aR*)-5-(4-fluorobenzoyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56757065
3-[4-(3,4-Difluorobenzoyl)piperazin-1-YL]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91913056
3-[4-(2,4-Difluorobenzoyl)piperazin-1-YL]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91913058
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458731
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
CID 97459004
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluorophenyl)methanone
CID 97459005
3-[1-[4-(Trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710688
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 118741477
3-[1-[(2R)-1-(2-fluorobenzoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134797633
3-[1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134800051
3-[1-[1-[4-(Trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134800567
3-[1-[(2R)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134800624

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 127021436) is (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1.
What is the InChIKey of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is WIEDLNLBMZLAGH-PPPUBMIESA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-17H,6-14H2;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).