methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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

C27H33F3N2O6S — CID 24981394

IUPACmethyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O4S.C2HF3O2/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)16-10-12-18(13-11-16)32-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h10-13,17,19-21H,3-9,14-15H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyYRTMOHKSODKWPM-MNRJGUIWSA-N
MW570.63 g/mol
LogP4.43
Rot. Bonds4

About methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 24981394) has the molecular formula C27H33F3N2O6S and a molecular weight of 570.63 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 CID24981394
Molecular FormulaC27H33F3N2O6S
Molecular Weight570.63 g/mol
Exact Mass570.20
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O4S.C2HF3O2/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)16-10-12-18(13-11-16)32-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h10-13,17,19-21H,3-9,14-15H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyYRTMOHKSODKWPM-MNRJGUIWSA-N
XLogP4.43
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 24981394) is methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 YRTMOHKSODKWPM-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H32N2O4S.C2HF3O2/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)16-10-12-18(13-11-16)32-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h10-13,17,19-21H,3-9,14-15H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 570.63 g/mol, XLogP of 4.43, 4 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)-4-(4-cyclohexylsulfanylphenyl)-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 24981394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).