methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate

C22H21NO3 — CID 102353770

IUPACmethyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate
SMILESC=C1c2ccccc2C[C@@]2(C(=O)OC)C(=O)N(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C22H21NO3/c1-15-18-11-7-6-10-17(18)12-22(21(25)26-2)19(15)14-23(20(22)24)13-16-8-4-3-5-9-16/h3-11,19H,1,12-14H2,2H3/t19-,22+/m1/s1
InChIKeyRBHOZDRRCTUMDS-KNQAVFIVSA-N
MW347.41 g/mol
LogP3.07
Rot. Bonds3

About methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate

methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate (PubChem CID 102353770) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate
PubChem CID102353770
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namemethyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate
SMILESC=C1c2ccccc2C[C@@]2(C(=O)OC)C(=O)N(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C22H21NO3/c1-15-18-11-7-6-10-17(18)12-22(21(25)26-2)19(15)14-23(20(22)24)13-16-8-4-3-5-9-16/h3-11,19H,1,12-14H2,2H3/t19-,22+/m1/s1
InChIKeyRBHOZDRRCTUMDS-KNQAVFIVSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate?
The IUPAC name of methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate (CID 102353770) is methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate.
What is the SMILES notation for methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate?
The canonical SMILES for methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate is C=C1c2ccccc2C[C@@]2(C(=O)OC)C(=O)N(Cc3ccccc3)C[C@H]12.
What is the InChIKey of methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate?
The InChIKey is RBHOZDRRCTUMDS-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-18-11-7-6-10-17(18)12-22(21(25)26-2)19(15)14-23(20(22)24)13-16-8-4-3-5-9-16/h3-11,19H,1,12-14H2,2H3/t19-,22+/m1/s1.
What are the key properties of methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate?
methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9aS)-2-benzyl-4-methylidene-1-oxo-3a,9-dihydro-3H-benzo[f]isoindole-9a-carboxylate is sourced from PubChem (CID 102353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).