(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate

C22H32F3N3O5 — CID 10950860

IUPAC(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate
SMILESC[C@@H]1C(=O)N(C(=O)C2C(C)(C)C2(C)C)[C@H]2CCN(C(=O)[C@@H]3CCC[NH2+]3)[C@H]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H31N3O3.C2HF3O2/c1-11-14-13(8-10-22(14)17(25)12-7-6-9-21-12)23(16(11)24)18(26)15-19(2,3)20(15,4)5;3-2(4,5)1(6)7/h11-15,21H,6-10H2,1-5H3;(H,6,7)/t11-,12-,13-,14+;/m0./s1
InChIKeyFLOKMDLHCRTZRT-YXCQRQMQSA-N
MW475.51 g/mol
LogP-0.33
Rot. Bonds2

About (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate

(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate (PubChem CID 10950860) has the molecular formula C22H32F3N3O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate
PubChem CID10950860
Molecular FormulaC22H32F3N3O5
Molecular Weight475.51 g/mol
Exact Mass475.23
IUPAC Name(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate
SMILESC[C@@H]1C(=O)N(C(=O)C2C(C)(C)C2(C)C)[C@H]2CCN(C(=O)[C@@H]3CCC[NH2+]3)[C@H]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H31N3O3.C2HF3O2/c1-11-14-13(8-10-22(14)17(25)12-7-6-9-21-12)23(16(11)24)18(26)15-19(2,3)20(15,4)5;3-2(4,5)1(6)7/h11-15,21H,6-10H2,1-5H3;(H,6,7)/t11-,12-,13-,14+;/m0./s1
InChIKeyFLOKMDLHCRTZRT-YXCQRQMQSA-N
XLogP-0.33
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate
CID 11453473
6-[(1S)-2,3,4-trimethylcyclobut-2-ene-1-carbonyl]-6-azabicyclo[3.2.0]heptan-7-one
CID 88869524
pyrrolidin-1-ium-2-carboxylate
CID 25246272
1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyrrole-1,5-diium;bis(2,2,2-trifluoroacetate)
CID 158831617
2,2,2-trifluoro-1-[(2R)-2-methylazetidin-1-yl]ethanone
CID 171796784
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546344
tricyclopentyl(methyl)phosphanium;2,2,2-trifluoroacetate
CID 70545717
3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate
CID 87885279
(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842990
2,2,2-trifluoro-1-(3-fluoro-2-methylpiperidin-1-yl)ethanone
CID 134827886
(2S)-pyrrolidin-1-ium-2-carboxamide
CID 6950540
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate?
The IUPAC name of (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate (CID 10950860) is (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate.
What is the SMILES notation for (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate?
The canonical SMILES for (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate is C[C@@H]1C(=O)N(C(=O)C2C(C)(C)C2(C)C)[C@H]2CCN(C(=O)[C@@H]3CCC[NH2+]3)[C@H]12.O=C([O-])C(F)(F)F.
What is the InChIKey of (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate?
The InChIKey is FLOKMDLHCRTZRT-YXCQRQMQSA-N. The full InChI is InChI=1S/C20H31N3O3.C2HF3O2/c1-11-14-13(8-10-22(14)17(25)12-7-6-9-21-12)23(16(11)24)18(26)15-19(2,3)20(15,4)5;3-2(4,5)1(6)7/h11-15,21H,6-10H2,1-5H3;(H,6,7)/t11-,12-,13-,14+;/m0./s1.
What are the key properties of (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate?
(3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate has a molecular weight of 475.51 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-methyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 10950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).