[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate

C23H43N2O4+ — CID 3665576

IUPAC[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCOCC1
InChIInChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-13-23(27)29-21(19-24-15-17-28-18-16-24)20-25-14-11-12-22(25)26/h21H,2-20H2,1H3/p+1
InChIKeyLZAQLGJRTUKQOQ-UHFFFAOYSA-O
MW411.61 g/mol
LogP2.36
Rot. Bonds15

About [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate

[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate (PubChem CID 3665576) has the molecular formula C23H43N2O4+ and a molecular weight of 411.61 g/mol. Its IUPAC name is [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
PubChem CID3665576
Molecular FormulaC23H43N2O4+
Molecular Weight411.61 g/mol
Exact Mass411.32
IUPAC Name[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCOCC1
InChIInChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-13-23(27)29-21(19-24-15-17-28-18-16-24)20-25-14-11-12-22(25)26/h21H,2-20H2,1H3/p+1
InChIKeyLZAQLGJRTUKQOQ-UHFFFAOYSA-O
XLogP2.36
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336251
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
CID 44655880
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] dodecanoate
CID 3680104
[(2R)-1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] octanoate
CID 92535482
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336252
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
CID 145097715
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] decanoate
CID 121392132
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
1-dodecylpyrrolidin-2-one
CID 70222371

Frequently Asked Questions

What is the IUPAC name of [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The IUPAC name of [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate (CID 3665576) is [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate.
What is the SMILES notation for [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The canonical SMILES for [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCOCC1.
What is the InChIKey of [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The InChIKey is LZAQLGJRTUKQOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-13-23(27)29-21(19-24-15-17-28-18-16-24)20-25-14-11-12-22(25)26/h21H,2-20H2,1H3/p+1.
What are the key properties of [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate has a molecular weight of 411.61 g/mol, XLogP of 2.36, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate is sourced from PubChem (CID 3665576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).