benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate

C30H28N2O5 — CID 124771341

IUPACbenzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
SMILESCOc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c1
InChIInChI=1S/C30H28N2O5/c1-36-23-15-8-12-21(18-23)26-24-25(28(34)32(27(24)33)22-13-6-3-7-14-22)30(16-9-17-31(26)30)29(35)37-19-20-10-4-2-5-11-20/h2-8,10-15,18,24-26H,9,16-17,19H2,1H3/t24-,25-,26-,30+/m1/s1
InChIKeyMFNIPGOPRSBYLE-JALVRWGXSA-N
MW496.56 g/mol
LogP4.13
Rot. Bonds6

About benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate

benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate (PubChem CID 124771341) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
PubChem CID124771341
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Namebenzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate
SMILESCOc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c1
InChIInChI=1S/C30H28N2O5/c1-36-23-15-8-12-21(18-23)26-24-25(28(34)32(27(24)33)22-13-6-3-7-14-22)30(16-9-17-31(26)30)29(35)37-19-20-10-4-2-5-11-20/h2-8,10-15,18,24-26H,9,16-17,19H2,1H3/t24-,25-,26-,30+/m1/s1
InChIKeyMFNIPGOPRSBYLE-JALVRWGXSA-N
XLogP4.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The IUPAC name of benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate (CID 124771341) is benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate.
What is the SMILES notation for benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The canonical SMILES for benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate is COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c1.
What is the InChIKey of benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
The InChIKey is MFNIPGOPRSBYLE-JALVRWGXSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-36-23-15-8-12-21(18-23)26-24-25(28(34)32(27(24)33)22-13-6-3-7-14-22)30(16-9-17-31(26)30)29(35)37-19-20-10-4-2-5-11-20/h2-8,10-15,18,24-26H,9,16-17,19H2,1H3/t24-,25-,26-,30+/m1/s1.
What are the key properties of benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate?
benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4S,8aS,8bS)-4-(3-methoxyphenyl)-1,3-dioxo-2-phenyl-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate is sourced from PubChem (CID 124771341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).