methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate

C14H15NO4 — CID 101455240

IUPACmethyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate
SMILESCOC(=O)CC1CCN2C(=O)c3ccccc3C12O
InChIInChI=1S/C14H15NO4/c1-19-12(16)8-9-6-7-15-13(17)10-4-2-3-5-11(10)14(9,15)18/h2-5,9,18H,6-8H2,1H3
InChIKeyMANDLICFZCPMOM-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.87
Rot. Bonds2

About methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate

methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate (PubChem CID 101455240) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate
PubChem CID101455240
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate
SMILESCOC(=O)CC1CCN2C(=O)c3ccccc3C12O
InChIInChI=1S/C14H15NO4/c1-19-12(16)8-9-6-7-15-13(17)10-4-2-3-5-11(10)14(9,15)18/h2-5,9,18H,6-8H2,1H3
InChIKeyMANDLICFZCPMOM-UHFFFAOYSA-N
XLogP0.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate?
The IUPAC name of methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate (CID 101455240) is methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate is COC(=O)CC1CCN2C(=O)c3ccccc3C12O.
What is the InChIKey of methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate?
The InChIKey is MANDLICFZCPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-12(16)8-9-6-7-15-13(17)10-4-2-3-5-11(10)14(9,15)18/h2-5,9,18H,6-8H2,1H3.
What are the key properties of methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate?
methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate has a molecular weight of 261.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate is sourced from PubChem (CID 101455240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).