methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid

C26H30F3N3O6 — CID 167824212

IUPACmethyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(NC(=O)CN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3[C@H]2CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O4.C2HF3O2/c1-31-24(30)18-8-5-9-20(10-18)25-23(29)15-27-13-19-12-26(14-21(19)22(27)16-28)11-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-10,19,21-22,28H,11-16H2,1H3,(H,25,29);(H,6,7)/t19-,21-,22+;/m0./s1
InChIKeyQCHQQKWUYYKEIE-PQYKPJTCSA-N
MW537.54 g/mol
LogP2.47
Rot. Bonds7

About methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 167824212) has the molecular formula C26H30F3N3O6 and a molecular weight of 537.54 g/mol. Its IUPAC name is methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid
PubChem CID167824212
Molecular FormulaC26H30F3N3O6
Molecular Weight537.54 g/mol
Exact Mass537.21
IUPAC Namemethyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(NC(=O)CN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3[C@H]2CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O4.C2HF3O2/c1-31-24(30)18-8-5-9-20(10-18)25-23(29)15-27-13-19-12-26(14-21(19)22(27)16-28)11-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-10,19,21-22,28H,11-16H2,1H3,(H,25,29);(H,6,7)/t19-,21-,22+;/m0./s1
InChIKeyQCHQQKWUYYKEIE-PQYKPJTCSA-N
XLogP2.47
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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methyl 3-[(2-hydroxyacetyl)amino]benzoate
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methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
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methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
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methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
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methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
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methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid (CID 167824212) is methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(NC(=O)CN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3[C@H]2CO)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is QCHQQKWUYYKEIE-PQYKPJTCSA-N. The full InChI is InChI=1S/C24H29N3O4.C2HF3O2/c1-31-24(30)18-8-5-9-20(10-18)25-23(29)15-27-13-19-12-26(14-21(19)22(27)16-28)11-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-10,19,21-22,28H,11-16H2,1H3,(H,25,29);(H,6,7)/t19-,21-,22+;/m0./s1.
What are the key properties of methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 537.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3aR,4S,6aS)-2-benzyl-4-(hydroxymethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl]amino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167824212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).