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

C21H29F3N2O4 — CID 126574163

IUPAC2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(C(=O)O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-19(2,3)17(18(22)23)21-12-15-10-20(11-16(15)13-21)9-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-17H,9-13H2,1-3H3,(H,22,23);(H,6,7)/t15-,16+,17?;
InChIKeyDKMIDLRWFOVLNL-NDRUTXPUSA-N
MW430.47 g/mol
LogP3.18
Rot. Bonds4

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

2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 126574163) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID126574163
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(C(=O)O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-19(2,3)17(18(22)23)21-12-15-10-20(11-16(15)13-21)9-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-17H,9-13H2,1-3H3,(H,22,23);(H,6,7)/t15-,16+,17?;
InChIKeyDKMIDLRWFOVLNL-NDRUTXPUSA-N
XLogP3.18
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (CID 126574163) is 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(C(=O)O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DKMIDLRWFOVLNL-NDRUTXPUSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-19(2,3)17(18(22)23)21-12-15-10-20(11-16(15)13-21)9-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-17H,9-13H2,1-3H3,(H,22,23);(H,6,7)/t15-,16+,17?;.
What are the key properties of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126574163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).