3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C18H22N2O3 — CID 157020034

IUPAC3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)c2ccccc21
InChIInChI=1S/C18H22N2O3/c21-10-11-7-12-5-6-13(8-11)20(12)17(22)9-16-14-3-1-2-4-15(14)18(23)19-16/h1-4,11-13,16,21H,5-10H2,(H,19,23)/t11?,12-,13+,16?
InChIKeyWFQHQLHQTOYPCO-DTYGANPWSA-N
MW314.38 g/mol
LogP1.62
Rot. Bonds3

About 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 157020034) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID157020034
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)c2ccccc21
InChIInChI=1S/C18H22N2O3/c21-10-11-7-12-5-6-13(8-11)20(12)17(22)9-16-14-3-1-2-4-15(14)18(23)19-16/h1-4,11-13,16,21H,5-10H2,(H,19,23)/t11?,12-,13+,16?
InChIKeyWFQHQLHQTOYPCO-DTYGANPWSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 45172320

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 157020034) is 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)c2ccccc21.
What is the InChIKey of 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is WFQHQLHQTOYPCO-DTYGANPWSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-10-11-7-12-5-6-13(8-11)20(12)17(22)9-16-14-3-1-2-4-15(14)18(23)19-16/h1-4,11-13,16,21H,5-10H2,(H,19,23)/t11?,12-,13+,16?.
What are the key properties of 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 314.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157020034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).