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

C30H33F3N2O8 — CID 24981440

IUPACmethyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O6.C2HF3O2/c1-5-29-25(31)22-23(26(29)32)28(27(33)36-4)14-6-7-15-30(28)24(22)18-10-13-20(21(16-18)35-3)17-8-11-19(34-2)12-9-17;3-2(4,5)1(6)7/h8-13,16,22-24H,5-7,14-15H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1
InChIKeyZHWSOHKPKBRZPK-LZXWAMESSA-N
MW606.59 g/mol
LogP4.08
Rot. Bonds6

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

methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 24981440) has the molecular formula C30H33F3N2O8 and a molecular weight of 606.59 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981440
Molecular FormulaC30H33F3N2O8
Molecular Weight606.59 g/mol
Exact Mass606.22
IUPAC Namemethyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O6.C2HF3O2/c1-5-29-25(31)22-23(26(29)32)28(27(33)36-4)14-6-7-15-30(28)24(22)18-10-13-20(21(16-18)35-3)17-8-11-19(34-2)12-9-17;3-2(4,5)1(6)7/h8-13,16,22-24H,5-7,14-15H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1
InChIKeyZHWSOHKPKBRZPK-LZXWAMESSA-N
XLogP4.08
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981440) is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 ZHWSOHKPKBRZPK-LZXWAMESSA-N. The full InChI is InChI=1S/C28H32N2O6.C2HF3O2/c1-5-29-25(31)22-23(26(29)32)28(27(33)36-4)14-6-7-15-30(28)24(22)18-10-13-20(21(16-18)35-3)17-8-11-19(34-2)12-9-17;3-2(4,5)1(6)7/h8-13,16,22-24H,5-7,14-15H2,1-4H3;(H,6,7)/t22-,23-,24+,28-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 606.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 24981440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).