2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide

C12H18N2O3 — CID 123560319

IUPAC2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide
SMILESCNC(=O)CC1CCc2c(c(O)n(C)c2O)C1
InChIInChI=1S/C12H18N2O3/c1-13-10(15)6-7-3-4-8-9(5-7)12(17)14(2)11(8)16/h7,16-17H,3-6H2,1-2H3,(H,13,15)
InChIKeyZCXJEPYDYBFVFQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.68
Rot. Bonds2

About 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide

2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide (PubChem CID 123560319) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide
PubChem CID123560319
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide
SMILESCNC(=O)CC1CCc2c(c(O)n(C)c2O)C1
InChIInChI=1S/C12H18N2O3/c1-13-10(15)6-7-3-4-8-9(5-7)12(17)14(2)11(8)16/h7,16-17H,3-6H2,1-2H3,(H,13,15)
InChIKeyZCXJEPYDYBFVFQ-UHFFFAOYSA-N
XLogP0.68
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide?
The IUPAC name of 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide (CID 123560319) is 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide.
What is the SMILES notation for 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide?
The canonical SMILES for 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide is CNC(=O)CC1CCc2c(c(O)n(C)c2O)C1.
What is the InChIKey of 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide?
The InChIKey is ZCXJEPYDYBFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13-10(15)6-7-3-4-8-9(5-7)12(17)14(2)11(8)16/h7,16-17H,3-6H2,1-2H3,(H,13,15).
What are the key properties of 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide?
2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide has a molecular weight of 238.29 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-2-methyl-4,5,6,7-tetrahydroisoindol-5-yl)-N-methylacetamide is sourced from PubChem (CID 123560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).