methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

C30H31F3N2O8 — CID 24981408

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O6.C2HF3O2/c1-5-29-25(32)22-23(26(29)33)28(27(34)36-4)13-6-14-30(28)24(22)19-11-12-20(21(15-19)35-3)18-9-7-17(8-10-18)16(2)31;3-2(4,5)1(6)7/h7-12,15,22-24H,5-6,13-14H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1
InChIKeyDNRVKADCJGCKAH-LZXWAMESSA-N
MW604.58 g/mol
LogP3.88
Rot. Bonds6

About methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981408) has the molecular formula C30H31F3N2O8 and a molecular weight of 604.58 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981408
Molecular FormulaC30H31F3N2O8
Molecular Weight604.58 g/mol
Exact Mass604.20
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O6.C2HF3O2/c1-5-29-25(32)22-23(26(29)33)28(27(34)36-4)13-6-14-30(28)24(22)19-11-12-20(21(15-19)35-3)18-9-7-17(8-10-18)16(2)31;3-2(4,5)1(6)7/h7-12,15,22-24H,5-6,13-14H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1
InChIKeyDNRVKADCJGCKAH-LZXWAMESSA-N
XLogP3.88
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981408) is methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DNRVKADCJGCKAH-LZXWAMESSA-N. The full InChI is InChI=1S/C28H30N2O6.C2HF3O2/c1-5-29-25(32)22-23(26(29)33)28(27(34)36-4)13-6-14-30(28)24(22)19-11-12-20(21(15-19)35-3)18-9-7-17(8-10-18)16(2)31;3-2(4,5)1(6)7/h7-12,15,22-24H,5-6,13-14H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 604.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).