methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate

C11H19NO2 — CID 167735471

IUPACmethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate
SMILESCOC(=O)CC1CCCC2CNCC21
InChIInChI=1S/C11H19NO2/c1-14-11(13)5-8-3-2-4-9-6-12-7-10(8)9/h8-10,12H,2-7H2,1H3
InChIKeyQGTGFRMEINOAJG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.19
Rot. Bonds2

About methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate

methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate (PubChem CID 167735471) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate
PubChem CID167735471
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate
SMILESCOC(=O)CC1CCCC2CNCC21
InChIInChI=1S/C11H19NO2/c1-14-11(13)5-8-3-2-4-9-6-12-7-10(8)9/h8-10,12H,2-7H2,1H3
InChIKeyQGTGFRMEINOAJG-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate?
The IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate (CID 167735471) is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate.
What is the SMILES notation for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate?
The canonical SMILES for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate is COC(=O)CC1CCCC2CNCC21.
What is the InChIKey of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate?
The InChIKey is QGTGFRMEINOAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-14-11(13)5-8-3-2-4-9-6-12-7-10(8)9/h8-10,12H,2-7H2,1H3.
What are the key properties of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate?
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate has a molecular weight of 197.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)acetate is sourced from PubChem (CID 167735471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).