1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid

C17H20N2O7S — CID 122068613

IUPAC1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)CCOCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O7S/c20-15-12-4-1-2-5-13(12)16(21)18(15)8-9-26-10-11-27(24,25)19-7-3-6-14(19)17(22)23/h1-2,4-5,14H,3,6-11H2,(H,22,23)
InChIKeyXJLVYAJYNFNKAF-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.18
Rot. Bonds8

About 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122068613) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID122068613
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)CCOCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O7S/c20-15-12-4-1-2-5-13(12)16(21)18(15)8-9-26-10-11-27(24,25)19-7-3-6-14(19)17(22)23/h1-2,4-5,14H,3,6-11H2,(H,22,23)
InChIKeyXJLVYAJYNFNKAF-UHFFFAOYSA-N
XLogP0.18
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(2R)-2-ethylpiperidin-1-yl]sulfonylethoxy]ethyl]isoindole-1,3-dione
CID 124888601
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 27138899
(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069617
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
CID 146599056
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
CID 110312722
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid (CID 122068613) is 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)CCOCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJLVYAJYNFNKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c20-15-12-4-1-2-5-13(12)16(21)18(15)8-9-26-10-11-27(24,25)19-7-3-6-14(19)17(22)23/h1-2,4-5,14H,3,6-11H2,(H,22,23).
What are the key properties of 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 0.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).