3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid

C20H20N2O5 — CID 135307060

IUPAC3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C1NCc2ccc(OCC3CN(C(=O)O)CC3c3ccc(O)cc3)cc21
InChIInChI=1S/C20H20N2O5/c23-15-4-1-12(2-5-15)18-10-22(20(25)26)9-14(18)11-27-16-6-3-13-8-21-19(24)17(13)7-16/h1-7,14,18,23H,8-11H2,(H,21,24)(H,25,26)
InChIKeyJYMMGLAFHLXKAG-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid

3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 135307060) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID135307060
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C1NCc2ccc(OCC3CN(C(=O)O)CC3c3ccc(O)cc3)cc21
InChIInChI=1S/C20H20N2O5/c23-15-4-1-12(2-5-15)18-10-22(20(25)26)9-14(18)11-27-16-6-3-13-8-21-19(24)17(13)7-16/h1-7,14,18,23H,8-11H2,(H,21,24)(H,25,26)
InChIKeyJYMMGLAFHLXKAG-UHFFFAOYSA-N
XLogP2.41
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 135307060) is 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid is O=C1NCc2ccc(OCC3CN(C(=O)O)CC3c3ccc(O)cc3)cc21.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JYMMGLAFHLXKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-15-4-1-12(2-5-15)18-10-22(20(25)26)9-14(18)11-27-16-6-3-13-8-21-19(24)17(13)7-16/h1-7,14,18,23H,8-11H2,(H,21,24)(H,25,26).
What are the key properties of 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135307060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).