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

C17H24F3N3O5 — CID 155855229

IUPAC(3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-10-13(11(2)21-16-10)8-17-6-12-7-18(4-5-20-3)15(19)14(12)9-17;3-2(4,5)1(6)7/h12,14H,4-9H2,1-3H3;(H,6,7)/t12-,14-;/m0./s1
InChIKeyBTIQHUNIUVQSOL-KYSPHBLOSA-N
MW407.39 g/mol
LogP1.46
Rot. Bonds5

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

(3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155855229) has the molecular formula C17H24F3N3O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155855229
Molecular FormulaC17H24F3N3O5
Molecular Weight407.39 g/mol
Exact Mass407.17
IUPAC Name(3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-10-13(11(2)21-16-10)8-17-6-12-7-18(4-5-20-3)15(19)14(12)9-17;3-2(4,5)1(6)7/h12,14H,4-9H2,1-3H3;(H,6,7)/t12-,14-;/m0./s1
InChIKeyBTIQHUNIUVQSOL-KYSPHBLOSA-N
XLogP1.46
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155855229) is (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-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)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is BTIQHUNIUVQSOL-KYSPHBLOSA-N. The full InChI is InChI=1S/C15H23N3O3.C2HF3O2/c1-10-13(11(2)21-16-10)8-17-6-12-7-18(4-5-20-3)15(19)14(12)9-17;3-2(4,5)1(6)7/h12,14H,4-9H2,1-3H3;(H,6,7)/t12-,14-;/m0./s1.
What are the key properties of (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).