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

C28H37F3N2O6S — CID 53312865

IUPACmethyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N2O4S.C2HF3O2/c1-4-6-7-10-17-33-19-13-11-18(12-14-19)22-20-21(24(30)27(5-2)23(20)29)26(25(31)32-3)15-8-9-16-28(22)26;3-2(4,5)1(6)7/h11-14,20-22H,4-10,15-17H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyAAJBGBSJHNWVDG-FKHNWUCXSA-N
MW586.67 g/mol
LogP5.07
Rot. Bonds9

About methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-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 53312865) has the molecular formula C28H37F3N2O6S and a molecular weight of 586.67 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312865
Molecular FormulaC28H37F3N2O6S
Molecular Weight586.67 g/mol
Exact Mass586.23
IUPAC Namemethyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N2O4S.C2HF3O2/c1-4-6-7-10-17-33-19-13-11-18(12-14-19)22-20-21(24(30)27(5-2)23(20)29)26(25(31)32-3)15-8-9-16-28(22)26;3-2(4,5)1(6)7/h11-14,20-22H,4-10,15-17H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyAAJBGBSJHNWVDG-FKHNWUCXSA-N
XLogP5.07
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 53312865) is methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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 AAJBGBSJHNWVDG-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H36N2O4S.C2HF3O2/c1-4-6-7-10-17-33-19-13-11-18(12-14-19)22-20-21(24(30)27(5-2)23(20)29)26(25(31)32-3)15-8-9-16-28(22)26;3-2(4,5)1(6)7/h11-14,20-22H,4-10,15-17H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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-(4-hexylsulfanylphenyl)-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 586.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-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 53312865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).