diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C25H27NO5 — CID 132575585

IUPACdiethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C25H27NO5/c1-3-30-23(28)25(24(29)31-4-2)20-13-9-8-12-18(20)14-19-16-26(22(27)21(19)25)15-17-10-6-5-7-11-17/h5-13,19,21H,3-4,14-16H2,1-2H3/t19-,21-/m1/s1
InChIKeyMDVAOGJJRNWRQZ-TZIWHRDSSA-N
MW421.49 g/mol
LogP2.88
Rot. Bonds6

About diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 132575585) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
PubChem CID132575585
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namediethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C25H27NO5/c1-3-30-23(28)25(24(29)31-4-2)20-13-9-8-12-18(20)14-19-16-26(22(27)21(19)25)15-17-10-6-5-7-11-17/h5-13,19,21H,3-4,14-16H2,1-2H3/t19-,21-/m1/s1
InChIKeyMDVAOGJJRNWRQZ-TZIWHRDSSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The IUPAC name of diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 132575585) is diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The canonical SMILES for diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The InChIKey is MDVAOGJJRNWRQZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H27NO5/c1-3-30-23(28)25(24(29)31-4-2)20-13-9-8-12-18(20)14-19-16-26(22(27)21(19)25)15-17-10-6-5-7-11-17/h5-13,19,21H,3-4,14-16H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,9aS)-2-benzyl-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 132575585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).