(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5 — CID 127022823

IUPAC(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C19H27N3O.2C2HF3O2/c23-19-18-15-21(12-16-6-2-1-3-7-16)13-17(18)14-22(19)11-10-20-8-4-5-9-20;2*3-2(4,5)1(6)7/h1-3,6-7,17-18H,4-5,8-15H2;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyLLBLZFUSTCGGSR-MPGISEFESA-N
MW541.49 g/mol
LogP2.94
Rot. Bonds5

About (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022823) has the molecular formula C23H29F6N3O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022823
Molecular FormulaC23H29F6N3O5
Molecular Weight541.49 g/mol
Exact Mass541.20
IUPAC Name(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C19H27N3O.2C2HF3O2/c23-19-18-15-21(12-16-6-2-1-3-7-16)13-17(18)14-22(19)11-10-20-8-4-5-9-20;2*3-2(4,5)1(6)7/h1-3,6-7,17-18H,4-5,8-15H2;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyLLBLZFUSTCGGSR-MPGISEFESA-N
XLogP2.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201579
5-[(2,3-Difluorophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-YL)propyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91906013
2-[3-(2-Oxopyrrolidin-1-YL)propyl]-5-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91916106
(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507579
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507580
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97507821
5-Benzyl-2-[3-(2-oxopyrrolidin-1-YL)propyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91906028
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
5-[(2,4-Difluorophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-YL)propyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91916107
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 97401883
8-[(4-Fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745583
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021303

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 127022823) is (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2CN1CCN1CCCC1.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LLBLZFUSTCGGSR-MPGISEFESA-N. The full InChI is InChI=1S/C19H27N3O.2C2HF3O2/c23-19-18-15-21(12-16-6-2-1-3-7-16)13-17(18)14-22(19)11-10-20-8-4-5-9-20;2*3-2(4,5)1(6)7/h1-3,6-7,17-18H,4-5,8-15H2;2*(H,6,7)/t17-,18-;;/m0../s1.
What are the key properties of (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).