diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate

C21H26N2O6 — CID 46888849

IUPACdiethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C21H26N2O6/c1-3-28-18(24)10-17(21(27)29-4-2)23-19(25)15-12-22(13-16(15)20(23)26)11-14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyDBYKNMLRRAKVJD-BBWFWOEESA-N
MW402.45 g/mol
LogP0.99
Rot. Bonds8

About diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate

diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate (PubChem CID 46888849) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate
PubChem CID46888849
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namediethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C21H26N2O6/c1-3-28-18(24)10-17(21(27)29-4-2)23-19(25)15-12-22(13-16(15)20(23)26)11-14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyDBYKNMLRRAKVJD-BBWFWOEESA-N
XLogP0.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate?
The IUPAC name of diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate (CID 46888849) is diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate is CCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate?
The InChIKey is DBYKNMLRRAKVJD-BBWFWOEESA-N. The full InChI is InChI=1S/C21H26N2O6/c1-3-28-18(24)10-17(21(27)29-4-2)23-19(25)15-12-22(13-16(15)20(23)26)11-14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate?
diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate has a molecular weight of 402.45 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate is sourced from PubChem (CID 46888849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).