methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C30H31F3N2O7 — CID 24981474

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O5.C2HF3O2/c1-4-29-25(32)22-23(26(29)33)28(27(34)35-3)15-5-6-16-30(28)24(22)21-13-11-20(12-14-21)19-9-7-18(8-10-19)17(2)31;3-2(4,5)1(6)7/h7-14,22-24H,4-6,15-16H2,1-3H3;(H,6,7)/t22-,23-,24-,28+;/m1./s1
InChIKeySFFJQBGQBRSSNJ-DQYCJXAYSA-N
MW588.58 g/mol
LogP4.26
Rot. Bonds5

About methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981474) has the molecular formula C30H31F3N2O7 and a molecular weight of 588.58 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981474
Molecular FormulaC30H31F3N2O7
Molecular Weight588.58 g/mol
Exact Mass588.21
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O5.C2HF3O2/c1-4-29-25(32)22-23(26(29)33)28(27(34)35-3)15-5-6-16-30(28)24(22)21-13-11-20(12-14-21)19-9-7-18(8-10-19)17(2)31;3-2(4,5)1(6)7/h7-14,22-24H,4-6,15-16H2,1-3H3;(H,6,7)/t22-,23-,24-,28+;/m1./s1
InChIKeySFFJQBGQBRSSNJ-DQYCJXAYSA-N
XLogP4.26
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981474) is methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SFFJQBGQBRSSNJ-DQYCJXAYSA-N. The full InChI is InChI=1S/C28H30N2O5.C2HF3O2/c1-4-29-25(32)22-23(26(29)33)28(27(34)35-3)15-5-6-16-30(28)24(22)21-13-11-20(12-14-21)19-9-7-18(8-10-19)17(2)31;3-2(4,5)1(6)7/h7-14,22-24H,4-6,15-16H2,1-3H3;(H,6,7)/t22-,23-,24-,28+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 588.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).