methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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

C29H37F3N2O7S — CID 53312872

IUPACmethyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N2O5S.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)14-8-9-15-29(27)23(21)17-12-13-20(19(16-17)33-2)35-18-10-6-5-7-11-18;3-2(4,5)1(6)7/h12-13,16,18,21-23H,4-11,14-15H2,1-3H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyRIKPLOCWDDQRKA-WZKZSYECSA-N
MW614.68 g/mol
LogP4.83
Rot. Bonds6

About methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 53312872) has the molecular formula C29H37F3N2O7S and a molecular weight of 614.68 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 CID53312872
Molecular FormulaC29H37F3N2O7S
Molecular Weight614.68 g/mol
Exact Mass614.23
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N2O5S.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)14-8-9-15-29(27)23(21)17-12-13-20(19(16-17)33-2)35-18-10-6-5-7-11-18;3-2(4,5)1(6)7/h12-13,16,18,21-23H,4-11,14-15H2,1-3H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyRIKPLOCWDDQRKA-WZKZSYECSA-N
XLogP4.83
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 53312872) is methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 RIKPLOCWDDQRKA-WZKZSYECSA-N. The full InChI is InChI=1S/C27H36N2O5S.C2HF3O2/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)14-8-9-15-29(27)23(21)17-12-13-20(19(16-17)33-2)35-18-10-6-5-7-11-18;3-2(4,5)1(6)7/h12-13,16,18,21-23H,4-11,14-15H2,1-3H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 614.68 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 53312872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).