methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C31H30N2O5 — CID 24892326

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C31H30N2O5/c1-4-33-28(35)25-26(29(33)36)31(30(37)38-3,18-20-8-6-5-7-9-20)32-27(25)24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)34/h5-17,25-27,32H,4,18H2,1-3H3/t25-,26-,27-,31-/m1/s1
InChIKeyUBWZIQSRZGVMQU-ACXCVDCASA-N
MW510.59 g/mol
LogP3.98
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892326) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892326
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C31H30N2O5/c1-4-33-28(35)25-26(29(33)36)31(30(37)38-3,18-20-8-6-5-7-9-20)32-27(25)24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)34/h5-17,25-27,32H,4,18H2,1-3H3/t25-,26-,27-,31-/m1/s1
InChIKeyUBWZIQSRZGVMQU-ACXCVDCASA-N
XLogP3.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892326) is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UBWZIQSRZGVMQU-ACXCVDCASA-N. The full InChI is InChI=1S/C31H30N2O5/c1-4-33-28(35)25-26(29(33)36)31(30(37)38-3,18-20-8-6-5-7-9-20)32-27(25)24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)34/h5-17,25-27,32H,4,18H2,1-3H3/t25-,26-,27-,31-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).