methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C23H29F3N4O7 — CID 44247029

IUPACmethyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)N(C)C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)(C)C(=O)OC.C(=O)(C(F)(F)F)O
InChIInChI=1S/C21H28N4O5.C2HF3O2/c1-5-22-20(29)24(3)12-14-15-16(21(2,23-14)19(28)30-4)18(27)25(17(15)26)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14-16,23H,5,11-12H2,1-4H3,(H,22,29);(H,6,7)/t14-,15+,16-,21-;/m1./s1
InChIKeyNVRJJROJUKGNAD-PYZPAVLJSA-N
MW530.50 g/mol
LogP—
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 44247029) has the molecular formula C23H29F3N4O7 and a molecular weight of 530.50 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-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)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID44247029
Molecular FormulaC23H29F3N4O7
Molecular Weight530.50 g/mol
Exact Mass530.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)N(C)C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)(C)C(=O)OC.C(=O)(C(F)(F)F)O
InChIInChI=1S/C21H28N4O5.C2HF3O2/c1-5-22-20(29)24(3)12-14-15-16(21(2,23-14)19(28)30-4)18(27)25(17(15)26)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14-16,23H,5,11-12H2,1-4H3,(H,22,29);(H,6,7)/t14-,15+,16-,21-;/m1./s1
InChIKeyNVRJJROJUKGNAD-PYZPAVLJSA-N
XLogP—
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity791

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-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)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-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)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 44247029) is methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-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)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-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)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCNC(=O)N(C)C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)(C)C(=O)OC.C(=O)(C(F)(F)F)O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NVRJJROJUKGNAD-PYZPAVLJSA-N. The full InChI is InChI=1S/C21H28N4O5.C2HF3O2/c1-5-22-20(29)24(3)12-14-15-16(21(2,23-14)19(28)30-4)18(27)25(17(15)26)11-13-9-7-6-8-10-13;3-2(4,5)1(6)7/h6-10,14-16,23H,5,11-12H2,1-4H3,(H,22,29);(H,6,7)/t14-,15+,16-,21-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 530.50 g/mol, XLogP of not available, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethylcarbamoyl(methyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44247029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).