methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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

C29H31F3N2O7 — CID 24981360

IUPACmethyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O5.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18;3-2(4,5)1(6)7/h7-14,21-23H,4-6,15-16H2,1-3H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1
InChIKeyBMXSDQHHWSIVSU-XYDQHSOESA-N
MW576.57 g/mol
LogP4.07
Rot. Bonds5

About methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 24981360) has the molecular formula C29H31F3N2O7 and a molecular weight of 576.57 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 CID24981360
Molecular FormulaC29H31F3N2O7
Molecular Weight576.57 g/mol
Exact Mass576.21
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O5.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18;3-2(4,5)1(6)7/h7-14,21-23H,4-6,15-16H2,1-3H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1
InChIKeyBMXSDQHHWSIVSU-XYDQHSOESA-N
XLogP4.07
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.07
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)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 24981360) is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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)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)-2-ethyl-4-[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 BMXSDQHHWSIVSU-XYDQHSOESA-N. The full InChI is InChI=1S/C27H30N2O5.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18;3-2(4,5)1(6)7/h7-14,21-23H,4-6,15-16H2,1-3H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[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 (3aR,4S,9aS,9bS)-2-ethyl-4-[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 576.57 g/mol, XLogP of 4.07, 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)-2-ethyl-4-[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 24981360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).