(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one

C14H15NO3 — CID 102597734

IUPAC(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
SMILESCC(=O)C[C@@H]1CCN2C(=O)c3ccccc3[C@]12O
InChIInChI=1S/C14H15NO3/c1-9(16)8-10-6-7-15-13(17)11-4-2-3-5-12(11)14(10,15)18/h2-5,10,18H,6-8H2,1H3/t10-,14+/m0/s1
InChIKeyNEWFDDFSSGTKLI-IINYFYTJSA-N
MW245.28 g/mol
LogP1.29
Rot. Bonds2

About (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one

(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one (PubChem CID 102597734) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one.

Molecular Properties

Compound Name(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
PubChem CID102597734
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
SMILESCC(=O)C[C@@H]1CCN2C(=O)c3ccccc3[C@]12O
InChIInChI=1S/C14H15NO3/c1-9(16)8-10-6-7-15-13(17)11-4-2-3-5-12(11)14(10,15)18/h2-5,10,18H,6-8H2,1H3/t10-,14+/m0/s1
InChIKeyNEWFDDFSSGTKLI-IINYFYTJSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate
CID 42646405
11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one
CID 156612535
1,9b-dimethyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 21398427
2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104549927
2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
CID 12648024
(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 139190761
(1R,9R,13S)-11-ethyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
CID 124583916
3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
CID 5305502
9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 23178365
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
12b-(hydroxymethyl)-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 100952357
12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one
CID 10783438

Frequently Asked Questions

What is the IUPAC name of (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one?
The IUPAC name of (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one (CID 102597734) is (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one.
What is the SMILES notation for (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one?
The canonical SMILES for (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one is CC(=O)C[C@@H]1CCN2C(=O)c3ccccc3[C@]12O.
What is the InChIKey of (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one?
The InChIKey is NEWFDDFSSGTKLI-IINYFYTJSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(16)8-10-6-7-15-13(17)11-4-2-3-5-12(11)14(10,15)18/h2-5,10,18H,6-8H2,1H3/t10-,14+/m0/s1.
What are the key properties of (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one?
(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one has a molecular weight of 245.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one is sourced from PubChem (CID 102597734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).