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

C18H23F3N2O4 — CID 127023713

IUPAC(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyZTBSAFLEXJHMBZ-LIOBNPLQSA-N
MW388.39 g/mol
LogP2.14
Rot. Bonds5

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

(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127023713) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-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-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID127023713
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyZTBSAFLEXJHMBZ-LIOBNPLQSA-N
XLogP2.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-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-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 127023713) is (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-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-benzyl-4-(2-methoxyethyl)-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-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZTBSAFLEXJHMBZ-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22N2O2.C2HF3O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).