(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid

C21H25N3O6 — CID 172692678

IUPAC(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(N2Cc3c(OCCCN4CCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6/c25-18-8-7-15(19(26)22-18)24-12-14-13(20(24)27)4-1-6-17(14)30-11-3-10-23-9-2-5-16(23)21(28)29/h1,4,6,15-16H,2-3,5,7-12H2,(H,28,29)(H,22,25,26)/t15?,16-/m1/s1
InChIKeyBWXZVIXXFGYITI-OEMAIJDKSA-N
MW415.45 g/mol
LogP0.77
Rot. Bonds7

About (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 172692678) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid
PubChem CID172692678
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid
SMILESO=C1CCC(N2Cc3c(OCCCN4CCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6/c25-18-8-7-15(19(26)22-18)24-12-14-13(20(24)27)4-1-6-17(14)30-11-3-10-23-9-2-5-16(23)21(28)29/h1,4,6,15-16H,2-3,5,7-12H2,(H,28,29)(H,22,25,26)/t15?,16-/m1/s1
InChIKeyBWXZVIXXFGYITI-OEMAIJDKSA-N
XLogP0.77
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 72550893
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate
CID 67334558
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
3-[7-[4-(2,3-dihydroindol-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146480004
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid (CID 172692678) is (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid is O=C1CCC(N2Cc3c(OCCCN4CCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1.
What is the InChIKey of (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BWXZVIXXFGYITI-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H25N3O6/c25-18-8-7-15(19(26)22-18)24-12-14-13(20(24)27)4-1-6-17(14)30-11-3-10-23-9-2-5-16(23)21(28)29/h1,4,6,15-16H,2-3,5,7-12H2,(H,28,29)(H,22,25,26)/t15?,16-/m1/s1.
What are the key properties of (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172692678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).