methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

C25H25FN2O4 — CID 42601052

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C25H25FN2O4/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+,25-/m0/s1
InChIKeyFVCCLOICVKDTNY-HULNYRCFSA-N
MW436.48 g/mol
LogP3.18
Rot. Bonds3

About methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 42601052) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID42601052
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C25H25FN2O4/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+,25-/m0/s1
InChIKeyFVCCLOICVKDTNY-HULNYRCFSA-N
XLogP3.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 42601052) is methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is FVCCLOICVKDTNY-HULNYRCFSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-27-22(29)19-20(23(27)30)25(24(31)32-2)13-3-4-14-28(25)21(19)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+,25-/m0/s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 42601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).