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

C28H29F3N2O6 — CID 24981356

IUPACmethyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O4.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyCNKAZAKWHJWMPF-CPNWZACFSA-N
MW546.54 g/mol
LogP4.06
Rot. Bonds4

About methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981356) has the molecular formula C28H29F3N2O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981356
Molecular FormulaC28H29F3N2O6
Molecular Weight546.54 g/mol
Exact Mass546.20
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O4.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyCNKAZAKWHJWMPF-CPNWZACFSA-N
XLogP4.06
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981356) is methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)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-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is CNKAZAKWHJWMPF-CPNWZACFSA-N. The full InChI is InChI=1S/C26H28N2O4.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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-1,3-dioxo-4-(4-phenylphenyl)-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 546.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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 24981356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).