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

C28H35F3N2O6S — CID 24982210

IUPACmethyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O4S.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)17-11-13-19(14-12-17)33-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h11-14,18,20-22H,3-10,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyRJEYQHGPRNUFIC-CPNWZACFSA-N
MW584.66 g/mol
LogP4.82
Rot. Bonds5

About methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-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 24982210) has the molecular formula C28H35F3N2O6S and a molecular weight of 584.66 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24982210
Molecular FormulaC28H35F3N2O6S
Molecular Weight584.66 g/mol
Exact Mass584.22
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O4S.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)17-11-13-19(14-12-17)33-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h11-14,18,20-22H,3-10,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyRJEYQHGPRNUFIC-CPNWZACFSA-N
XLogP4.82
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 54.82
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)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982210) is methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-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(SC4CCCCC4)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)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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 RJEYQHGPRNUFIC-CPNWZACFSA-N. The full InChI is InChI=1S/C26H34N2O4S.C2HF3O2/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)17-11-13-19(14-12-17)33-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h11-14,18,20-22H,3-10,15-16H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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-(4-cyclohexylsulfanylphenyl)-2-ethyl-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 584.66 g/mol, XLogP of 4.82, 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)-4-(4-cyclohexylsulfanylphenyl)-2-ethyl-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 24982210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).