methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C30H33F3N2O9 — CID 24892292

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O7.C2HF3O2/c1-6-30-25(31)22-23(26(30)32)28(13-15(2)3,27(33)35-5)29-24(22)17-7-9-18(20(12-17)34-4)16-8-10-19-21(11-16)37-14-36-19;3-2(4,5)1(6)7/h7-12,15,22-24,29H,6,13-14H2,1-5H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyVKJNQWBNCYTPQT-AWFQKUFXSA-N
MW622.59 g/mol
LogP3.95
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892292) has the molecular formula C30H33F3N2O9 and a molecular weight of 622.59 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892292
Molecular FormulaC30H33F3N2O9
Molecular Weight622.59 g/mol
Exact Mass622.21
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O7.C2HF3O2/c1-6-30-25(31)22-23(26(30)32)28(13-15(2)3,27(33)35-5)29-24(22)17-7-9-18(20(12-17)34-4)16-8-10-19-21(11-16)37-14-36-19;3-2(4,5)1(6)7/h7-12,15,22-24,29H,6,13-14H2,1-5H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyVKJNQWBNCYTPQT-AWFQKUFXSA-N
XLogP3.95
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892292) is methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VKJNQWBNCYTPQT-AWFQKUFXSA-N. The full InChI is InChI=1S/C28H32N2O7.C2HF3O2/c1-6-30-25(31)22-23(26(30)32)28(13-15(2)3,27(33)35-5)29-24(22)17-7-9-18(20(12-17)34-4)16-8-10-19-21(11-16)37-14-36-19;3-2(4,5)1(6)7/h7-12,15,22-24,29H,6,13-14H2,1-5H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 622.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).