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

C22H28N2O6 — CID 46888878

IUPACdiethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C22H28N2O6/c1-3-29-19(25)11-10-18(22(28)30-4-2)24-20(26)16-13-23(14-17(16)21(24)27)12-15-8-6-5-7-9-15/h5-9,16-18H,3-4,10-14H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyBKCAIGOBYJJPOQ-KSZLIROESA-N
MW416.47 g/mol
LogP1.38
Rot. Bonds9

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

diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate (PubChem CID 46888878) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 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]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate
PubChem CID46888878
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namediethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C22H28N2O6/c1-3-29-19(25)11-10-18(22(28)30-4-2)24-20(26)16-13-23(14-17(16)21(24)27)12-15-8-6-5-7-9-15/h5-9,16-18H,3-4,10-14H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyBKCAIGOBYJJPOQ-KSZLIROESA-N
XLogP1.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.38
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]pentanedioate?
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]pentanedioate (CID 46888878) is diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate.
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]pentanedioate?
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]pentanedioate is CCOC(=O)CC[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]pentanedioate?
The InChIKey is BKCAIGOBYJJPOQ-KSZLIROESA-N. The full InChI is InChI=1S/C22H28N2O6/c1-3-29-19(25)11-10-18(22(28)30-4-2)24-20(26)16-13-23(14-17(16)21(24)27)12-15-8-6-5-7-9-15/h5-9,16-18H,3-4,10-14H2,1-2H3/t16-,17+,18-/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]pentanedioate?
diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate has a molecular weight of 416.47 g/mol, XLogP of 1.38, 9 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]pentanedioate is sourced from PubChem (CID 46888878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).