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

C16H23F3N4O4 — CID 155841599

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17;3-2(4,5)1(6)7/h3-4,11-12H,5-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyMXLXSMFHHBBPOP-FXMYHANSSA-N
MW392.38 g/mol
LogP0.59
Rot. Bonds5

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

(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155841599) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155841599
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17;3-2(4,5)1(6)7/h3-4,11-12H,5-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyMXLXSMFHHBBPOP-FXMYHANSSA-N
XLogP0.59
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155841599) is (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MXLXSMFHHBBPOP-FXMYHANSSA-N. The full InChI is InChI=1S/C14H22N4O2.C2HF3O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17;3-2(4,5)1(6)7/h3-4,11-12H,5-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).