methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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

C27H35F3N2O7S — CID 53312863

IUPACmethyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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
SMILESCCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O5S.C2HF3O2/c1-6-15(3)33-18-11-10-16(14-17(18)31-4)21-19-20(23(29)26(7-2)22(19)28)25(24(30)32-5)12-8-9-13-27(21)25;3-2(4,5)1(6)7/h10-11,14-15,19-21H,6-9,12-13H2,1-5H3;(H,6,7)/t15?,19-,20-,21-,25+;/m1./s1
InChIKeyTUNSQPVECJIQHC-GAHCEQSYSA-N
MW588.65 g/mol
LogP4.29
Rot. Bonds7

About methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 53312863) has the molecular formula C27H35F3N2O7S and a molecular weight of 588.65 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 CID53312863
Molecular FormulaC27H35F3N2O7S
Molecular Weight588.65 g/mol
Exact Mass588.21
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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
SMILESCCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O5S.C2HF3O2/c1-6-15(3)33-18-11-10-16(14-17(18)31-4)21-19-20(23(29)26(7-2)22(19)28)25(24(30)32-5)12-8-9-13-27(21)25;3-2(4,5)1(6)7/h10-11,14-15,19-21H,6-9,12-13H2,1-5H3;(H,6,7)/t15?,19-,20-,21-,25+;/m1./s1
InChIKeyTUNSQPVECJIQHC-GAHCEQSYSA-N
XLogP4.29
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 53312863) is methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 TUNSQPVECJIQHC-GAHCEQSYSA-N. The full InChI is InChI=1S/C25H34N2O5S.C2HF3O2/c1-6-15(3)33-18-11-10-16(14-17(18)31-4)21-19-20(23(29)26(7-2)22(19)28)25(24(30)32-5)12-8-9-13-27(21)25;3-2(4,5)1(6)7/h10-11,14-15,19-21H,6-9,12-13H2,1-5H3;(H,6,7)/t15?,19-,20-,21-,25+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 588.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-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 53312863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).