methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate

C21H39N4O4+ — CID 67653025

IUPACmethyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate
SMILESCCN1CCC(C[N+]2(C)CC(N3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N4O4/c1-4-22-10-7-18(8-11-22)16-25(2)17-19(29-21(25)27)24-14-12-23(13-15-24)9-5-6-20(26)28-3/h18-19H,4-17H2,1-3H3/q+1
InChIKeyQTFXOXHJUJRYFC-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.21
Rot. Bonds8

About methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate

methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate (PubChem CID 67653025) has the molecular formula C21H39N4O4+ and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate
PubChem CID67653025
Molecular FormulaC21H39N4O4+
Molecular Weight411.57 g/mol
Exact Mass411.30
IUPAC Namemethyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate
SMILESCCN1CCC(C[N+]2(C)CC(N3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N4O4/c1-4-22-10-7-18(8-11-22)16-25(2)17-19(29-21(25)27)24-14-12-23(13-15-24)9-5-6-20(26)28-3/h18-19H,4-17H2,1-3H3/q+1
InChIKeyQTFXOXHJUJRYFC-UHFFFAOYSA-N
XLogP1.21
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate (CID 67653025) is methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate is CCN1CCC(C[N+]2(C)CC(N3CCN(CCCC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate?
The InChIKey is QTFXOXHJUJRYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N4O4/c1-4-22-10-7-18(8-11-22)16-25(2)17-19(29-21(25)27)24-14-12-23(13-15-24)9-5-6-20(26)28-3/h18-19H,4-17H2,1-3H3/q+1.
What are the key properties of methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate?
methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate has a molecular weight of 411.57 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 67653025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).