methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate

C18H21N4O7+ — CID 53277602

IUPACmethyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c(=O)o[nH][n+]3C)C2=O)cc1
InChIInChI=1S/C18H20N4O7/c1-21-13(18(26)29-20-21)10-22-7-8-28-14(16(22)24)9-15(23)19-12-5-3-11(4-6-12)17(25)27-2/h3-6,14H,7-10H2,1-2H3,(H-,19,20,23,25,26)/p+1
InChIKeyZYJWSDQYFOYVBQ-UHFFFAOYSA-O
MW405.39 g/mol
LogP-0.66
Rot. Bonds6

About methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate (PubChem CID 53277602) has the molecular formula C18H21N4O7+ and a molecular weight of 405.39 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
PubChem CID53277602
Molecular FormulaC18H21N4O7+
Molecular Weight405.39 g/mol
Exact Mass405.14
IUPAC Namemethyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c(=O)o[nH][n+]3C)C2=O)cc1
InChIInChI=1S/C18H20N4O7/c1-21-13(18(26)29-20-21)10-22-7-8-28-14(16(22)24)9-15(23)19-12-5-3-11(4-6-12)17(25)27-2/h3-6,14H,7-10H2,1-2H3,(H-,19,20,23,25,26)/p+1
InChIKeyZYJWSDQYFOYVBQ-UHFFFAOYSA-O
XLogP-0.66
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53277584
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53290018
N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide
CID 53296202
methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53296024
dimethyl 5-[[2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 41000175
3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
CID 53289516
phenacyl 4-[[2-(4-ethyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22778078
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-benzyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 21170255
[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
CID 23101022
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
CID 21167618
4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate (CID 53277602) is methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2OCCN(Cc3c(=O)o[nH][n+]3C)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate?
The InChIKey is ZYJWSDQYFOYVBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O7/c1-21-13(18(26)29-20-21)10-22-7-8-28-14(16(22)24)9-15(23)19-12-5-3-11(4-6-12)17(25)27-2/h3-6,14H,7-10H2,1-2H3,(H-,19,20,23,25,26)/p+1.
What are the key properties of methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate has a molecular weight of 405.39 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53277602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).