5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one

C13H18N2O2 — CID 114281730

IUPAC5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cn2cc3c(c2)C(O)CCC3)N1
InChIInChI=1S/C13H18N2O2/c16-12-3-1-2-9-6-15(8-11(9)12)7-10-4-5-13(17)14-10/h6,8,10,12,16H,1-5,7H2,(H,14,17)
InChIKeyWJLWCRXBHCRATR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.14
Rot. Bonds2

About 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one

5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one (PubChem CID 114281730) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one
PubChem CID114281730
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cn2cc3c(c2)C(O)CCC3)N1
InChIInChI=1S/C13H18N2O2/c16-12-3-1-2-9-6-15(8-11(9)12)7-10-4-5-13(17)14-10/h6,8,10,12,16H,1-5,7H2,(H,14,17)
InChIKeyWJLWCRXBHCRATR-UHFFFAOYSA-N
XLogP1.14
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one (CID 114281730) is 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one is O=C1CCC(Cn2cc3c(c2)C(O)CCC3)N1.
What is the InChIKey of 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is WJLWCRXBHCRATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-12-3-1-2-9-6-15(8-11(9)12)7-10-4-5-13(17)14-10/h6,8,10,12,16H,1-5,7H2,(H,14,17).
What are the key properties of 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one?
5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 114281730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).