methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate

C14H13F2NO4 — CID 42646405

IUPACmethyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CN2C(=O)c3ccccc3[C@]2(O)C1(F)F
InChIInChI=1S/C14H13F2NO4/c1-21-11(18)6-8-7-17-12(19)9-4-2-3-5-10(9)14(17,20)13(8,15)16/h2-5,8,20H,6-7H2,1H3/t8-,14+/m1/s1
InChIKeyPVUWAPWCXIOSDH-CLAHSXSESA-N
MW297.26 g/mol
LogP1.12
Rot. Bonds2

About methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate

methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate (PubChem CID 42646405) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate
PubChem CID42646405
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CN2C(=O)c3ccccc3[C@]2(O)C1(F)F
InChIInChI=1S/C14H13F2NO4/c1-21-11(18)6-8-7-17-12(19)9-4-2-3-5-10(9)14(17,20)13(8,15)16/h2-5,8,20H,6-7H2,1H3/t8-,14+/m1/s1
InChIKeyPVUWAPWCXIOSDH-CLAHSXSESA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate (CID 42646405) is methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate is COC(=O)C[C@@H]1CN2C(=O)c3ccccc3[C@]2(O)C1(F)F.
What is the InChIKey of methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate?
The InChIKey is PVUWAPWCXIOSDH-CLAHSXSESA-N. The full InChI is InChI=1S/C14H13F2NO4/c1-21-11(18)6-8-7-17-12(19)9-4-2-3-5-10(9)14(17,20)13(8,15)16/h2-5,8,20H,6-7H2,1H3/t8-,14+/m1/s1.
What are the key properties of methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate?
methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate has a molecular weight of 297.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,9bS)-1,1-difluoro-9b-hydroxy-5-oxo-2,3-dihydropyrrolo[2,1-a]isoindol-2-yl]acetate is sourced from PubChem (CID 42646405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).