(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium

C13H19N2O3Y- — CID 140738693

IUPAC(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
SMILESCN1CCN(C(=O)C2C3CCC(O3)C2[C-]=O)CC1.[Y]
InChIInChI=1S/C13H19N2O3.Y/c1-14-4-6-15(7-5-14)13(17)12-9(8-16)10-2-3-11(12)18-10;/h9-12H,2-7H2,1H3;/q-1;
InChIKeyIJXJYTLEARHCBL-UHFFFAOYSA-N
MW340.21 g/mol
LogP-0.34
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium

(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium (PubChem CID 140738693) has the molecular formula C13H19N2O3Y- and a molecular weight of 340.21 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
PubChem CID140738693
Molecular FormulaC13H19N2O3Y-
Molecular Weight340.21 g/mol
Exact Mass340.05
IUPAC Name(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
SMILESCN1CCN(C(=O)C2C3CCC(O3)C2[C-]=O)CC1.[Y]
InChIInChI=1S/C13H19N2O3.Y/c1-14-4-6-15(7-5-14)13(17)12-9(8-16)10-2-3-11(12)18-10;/h9-12H,2-7H2,1H3;/q-1;
InChIKeyIJXJYTLEARHCBL-UHFFFAOYSA-N
XLogP-0.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 88529177
[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 124817399
2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 158476151
(1-methylazetidin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 145087552
1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876819
(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
(1R,2R,3S,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18558123
chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 167703203
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
(2-methoxy-3,4,5,6-tetramethylcyclohexyl)-(4-methylpiperazin-1-yl)methanone
CID 159682298
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium (CID 140738693) is (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium is CN1CCN(C(=O)C2C3CCC(O3)C2[C-]=O)CC1.[Y].
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium?
The InChIKey is IJXJYTLEARHCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O3.Y/c1-14-4-6-15(7-5-14)13(17)12-9(8-16)10-2-3-11(12)18-10;/h9-12H,2-7H2,1H3;/q-1;.
What are the key properties of (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium?
(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium has a molecular weight of 340.21 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium is sourced from PubChem (CID 140738693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).