oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione

C18H18N2O7 — CID 21153520

IUPACoxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
SMILESO=C(O)C(=O)O.O=C1c2ccccc2C(=O)N1OCC#CCN1CCCC1
InChIInChI=1S/C16H16N2O3.C2H2O4/c19-15-13-7-1-2-8-14(13)16(20)18(15)21-12-6-5-11-17-9-3-4-10-17;3-1(4)2(5)6/h1-2,7-8H,3-4,9-12H2;(H,3,4)(H,5,6)
InChIKeyLCCXFTJUKBWLSG-UHFFFAOYSA-N
MW374.35 g/mol
LogP0.47
Rot. Bonds3

About oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione

oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione (PubChem CID 21153520) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione.

Molecular Properties

Compound Nameoxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
PubChem CID21153520
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Nameoxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
SMILESO=C(O)C(=O)O.O=C1c2ccccc2C(=O)N1OCC#CCN1CCCC1
InChIInChI=1S/C16H16N2O3.C2H2O4/c19-15-13-7-1-2-8-14(13)16(20)18(15)21-12-6-5-11-17-9-3-4-10-17;3-1(4)2(5)6/h1-2,7-8H,3-4,9-12H2;(H,3,4)(H,5,6)
InChIKeyLCCXFTJUKBWLSG-UHFFFAOYSA-N
XLogP0.47
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate
CID 6453455
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
CID 2215930
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
5-piperidin-1-ylpent-3-ynoic acid
CID 115015881
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
2-[(E)-3-methylpent-2-en-4-ynoxy]isoindole-1,3-dione
CID 15022280
[(2R)-1-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]carbamic acid
CID 134279344

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione?
The IUPAC name of oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione (CID 21153520) is oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione.
What is the SMILES notation for oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione?
The canonical SMILES for oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione is O=C(O)C(=O)O.O=C1c2ccccc2C(=O)N1OCC#CCN1CCCC1.
What is the InChIKey of oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione?
The InChIKey is LCCXFTJUKBWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C2H2O4/c19-15-13-7-1-2-8-14(13)16(20)18(15)21-12-6-5-11-17-9-3-4-10-17;3-1(4)2(5)6/h1-2,7-8H,3-4,9-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione?
oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione has a molecular weight of 374.35 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione is sourced from PubChem (CID 21153520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).