methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate

C20H37N4O4+ — CID 67653076

IUPACmethyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2C[N+](C)(C3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C20H37N4O4/c1-16(2)22-9-5-17(6-10-22)24(3)15-18(28-20(24)26)23-13-11-21(12-14-23)8-7-19(25)27-4/h16-18H,5-15H2,1-4H3/q+1
InChIKeyCQXGIUWZPIZASI-UHFFFAOYSA-N
MW397.54 g/mol
LogP0.96
Rot. Bonds6

About methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate

methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate (PubChem CID 67653076) has the molecular formula C20H37N4O4+ and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate
PubChem CID67653076
Molecular FormulaC20H37N4O4+
Molecular Weight397.54 g/mol
Exact Mass397.28
IUPAC Namemethyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2C[N+](C)(C3CCN(C(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C20H37N4O4/c1-16(2)22-9-5-17(6-10-22)24(3)15-18(28-20(24)26)23-13-11-21(12-14-23)8-7-19(25)27-4/h16-18H,5-15H2,1-4H3/q+1
InChIKeyCQXGIUWZPIZASI-UHFFFAOYSA-N
XLogP0.96
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

Ethyl 4-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}-1-piperazinecarboxylate
CID 45190419
3-(1-BOC-4-piperidyl)-5-[4-(2-methoxycarbonylethyl)piperazino]methyloxazolidin-2-one
CID 15340895
3-(1-BOC-4-piperidyl)-5-[4-(methoxycarbonylmethyl)piperazino]methyloxazolidin-2-one
CID 15340897
Methyl 3-[4-[(2-oxo-3-piperidin-4-yl-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]propanoate
CID 15340898
Methyl 2-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071008
Methyl 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071012
Methyl 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071030
Methyl 4-[4-[[3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071043
3-[4-[[3-[3-(4-Ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071046
3-[4-[[2-Oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071061
Methyl 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071062
3-[4-[[2-Oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate (CID 67653076) is methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C2C[N+](C)(C3CCN(C(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate?
The InChIKey is CQXGIUWZPIZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N4O4/c1-16(2)22-9-5-17(6-10-22)24(3)15-18(28-20(24)26)23-13-11-21(12-14-23)8-7-19(25)27-4/h16-18H,5-15H2,1-4H3/q+1.
What are the key properties of methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate?
methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate has a molecular weight of 397.54 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-methyl-2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 67653076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).