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

C21H22N2O5 — CID 135307047

IUPAC3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CC2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C21H22N2O5/c1-27-16-5-2-13(3-6-16)19-11-23(21(25)26)10-15(19)12-28-17-7-4-14-9-22-20(24)18(14)8-17/h2-8,15,19H,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeySASZWVLQQSMGOW-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.71
Rot. Bonds5

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

3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 135307047) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID135307047
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CC2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C21H22N2O5/c1-27-16-5-2-13(3-6-16)19-11-23(21(25)26)10-15(19)12-28-17-7-4-14-9-22-20(24)18(14)8-17/h2-8,15,19H,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeySASZWVLQQSMGOW-UHFFFAOYSA-N
XLogP2.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 135307047) is 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1ccc(C2CN(C(=O)O)CC2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SASZWVLQQSMGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-16-5-2-13(3-6-16)19-11-23(21(25)26)10-15(19)12-28-17-7-4-14-9-22-20(24)18(14)8-17/h2-8,15,19H,9-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135307047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).