ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate

C15H17NO3 — CID 15411735

IUPACethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
SMILESCCOC(=O)CC1CCN2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C15H17NO3/c1-2-19-13(17)9-10-7-8-16-14(10)11-5-3-4-6-12(11)15(16)18/h3-6,10,14H,2,7-9H2,1H3/t10?,14-/m0/s1
InChIKeySVIJICJTDCEUIR-SBNLOKMTSA-N
MW259.31 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate

ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate (PubChem CID 15411735) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
PubChem CID15411735
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
SMILESCCOC(=O)CC1CCN2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C15H17NO3/c1-2-19-13(17)9-10-7-8-16-14(10)11-5-3-4-6-12(11)15(16)18/h3-6,10,14H,2,7-9H2,1H3/t10?,14-/m0/s1
InChIKeySVIJICJTDCEUIR-SBNLOKMTSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate (CID 15411735) is ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate is CCOC(=O)CC1CCN2C(=O)c3ccccc3[C@H]12.
What is the InChIKey of ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate?
The InChIKey is SVIJICJTDCEUIR-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-13(17)9-10-7-8-16-14(10)11-5-3-4-6-12(11)15(16)18/h3-6,10,14H,2,7-9H2,1H3/t10?,14-/m0/s1.
What are the key properties of ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate?
ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate has a molecular weight of 259.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate is sourced from PubChem (CID 15411735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).