methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate

C15H17NO4 — CID 15147421

IUPACmethyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
SMILESCOC(=O)[C@H]1N2C(=O)c3ccccc3[C@]2(O)CC1(C)C
InChIInChI=1S/C15H17NO4/c1-14(2)8-15(19)10-7-5-4-6-9(10)12(17)16(15)11(14)13(18)20-3/h4-7,11,19H,8H2,1-3H3/t11-,15-/m1/s1
InChIKeyZDFWBNPEBRAULR-IAQYHMDHSA-N
MW275.30 g/mol
LogP1.26
Rot. Bonds1

About methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate

methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate (PubChem CID 15147421) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
PubChem CID15147421
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
SMILESCOC(=O)[C@H]1N2C(=O)c3ccccc3[C@]2(O)CC1(C)C
InChIInChI=1S/C15H17NO4/c1-14(2)8-15(19)10-7-5-4-6-9(10)12(17)16(15)11(14)13(18)20-3/h4-7,11,19H,8H2,1-3H3/t11-,15-/m1/s1
InChIKeyZDFWBNPEBRAULR-IAQYHMDHSA-N
XLogP1.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
CID 102462719
methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
CID 10492334
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 134863738
cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate
CID 11255119
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 23253678
methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate
CID 42646405
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate?
The IUPAC name of methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate (CID 15147421) is methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate.
What is the SMILES notation for methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate?
The canonical SMILES for methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate is COC(=O)[C@H]1N2C(=O)c3ccccc3[C@]2(O)CC1(C)C.
What is the InChIKey of methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate?
The InChIKey is ZDFWBNPEBRAULR-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H17NO4/c1-14(2)8-15(19)10-7-5-4-6-9(10)12(17)16(15)11(14)13(18)20-3/h4-7,11,19H,8H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate?
methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate is sourced from PubChem (CID 15147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).