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

C29H31F3N2O8 — CID 24981472

IUPACmethyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O6.C2HF3O2/c1-28-24(30)21-22(25(28)31)27(26(32)35-4)13-5-6-14-29(27)23(21)17-9-12-19(20(15-17)34-3)16-7-10-18(33-2)11-8-16;3-2(4,5)1(6)7/h7-12,15,21-23H,5-6,13-14H2,1-4H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1
InChIKeyKEUVLCCQDUPNFF-XYDQHSOESA-N
MW592.57 g/mol
LogP3.69
Rot. Bonds5

About methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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 24981472) has the molecular formula C29H31F3N2O8 and a molecular weight of 592.57 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981472
Molecular FormulaC29H31F3N2O8
Molecular Weight592.57 g/mol
Exact Mass592.20
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O6.C2HF3O2/c1-28-24(30)21-22(25(28)31)27(26(32)35-4)13-5-6-14-29(27)23(21)17-9-12-19(20(15-17)34-3)16-7-10-18(33-2)11-8-16;3-2(4,5)1(6)7/h7-12,15,21-23H,5-6,13-14H2,1-4H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1
InChIKeyKEUVLCCQDUPNFF-XYDQHSOESA-N
XLogP3.69
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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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Related Compounds

CID 24982216
CID 24982216
CID 23731361
CID 23731361
CID 23731365
CID 23731365
CID 24892284
CID 24892284
CID 24892292
CID 24892292
CID 24892293
CID 24892293
CID 24892299
CID 24892299
CID 24892305
CID 24892305
CID 24892313
CID 24892313
CID 24892452
CID 24892452
CID 24892544
CID 24892544
CID 24892546
CID 24892546

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981472) is methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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 KEUVLCCQDUPNFF-XYDQHSOESA-N. The full InChI is InChI=1S/C27H30N2O6.C2HF3O2/c1-28-24(30)21-22(25(28)31)27(26(32)35-4)13-5-6-14-29(27)23(21)17-9-12-19(20(15-17)34-3)16-7-10-18(33-2)11-8-16;3-2(4,5)1(6)7/h7-12,15,21-23H,5-6,13-14H2,1-4H3;(H,6,7)/t21-,22-,23-,27+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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 592.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[3-methoxy-4-(4-methoxyphenyl)phenyl]-2-methyl-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 24981472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).