2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid

C17H21F3N2O4 — CID 126573982

IUPAC2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C15H20N2O2.C2HF3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11H2,(H,18,19);(H,6,7)/t13-,14+;
InChIKeyLVWULJWLDYOEPY-KAECKJJSSA-N
MW374.36 g/mol
LogP1.77
Rot. Bonds4

About 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 126573982) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID126573982
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C15H20N2O2.C2HF3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11H2,(H,18,19);(H,6,7)/t13-,14+;
InChIKeyLVWULJWLDYOEPY-KAECKJJSSA-N
XLogP1.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 126573982) is 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LVWULJWLDYOEPY-KAECKJJSSA-N. The full InChI is InChI=1S/C15H20N2O2.C2HF3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-14H,6-11H2,(H,18,19);(H,6,7)/t13-,14+;.
What are the key properties of 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).