dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate

C18H18N4O7 — CID 23548149

IUPACdimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1C(=O)OC
InChIInChI=1S/C18H18N4O7/c1-10(23)11-4-6-12(7-5-11)21-8-13(29-18(21)26)9-22-15(17(25)28-3)14(19-20-22)16(24)27-2/h4-7,13H,8-9H2,1-3H3
InChIKeyPMIHNVURKOGRLB-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.08
Rot. Bonds6

About dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 23548149) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate
PubChem CID23548149
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Namedimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1C(=O)OC
InChIInChI=1S/C18H18N4O7/c1-10(23)11-4-6-12(7-5-11)21-8-13(29-18(21)26)9-22-15(17(25)28-3)14(19-20-22)16(24)27-2/h4-7,13H,8-9H2,1-3H3
InChIKeyPMIHNVURKOGRLB-UHFFFAOYSA-N
XLogP1.08
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate with MolForge

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Related Compounds

(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzamide
CID 175803957
3-(4-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carbaldehyde
CID 131865685
5-[(5-methyltetrazol-1-yl)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 86792135
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891
methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
CID 117008948
4-[[3-(4-acetamidophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 18997196
N-[[(5S)-2-oxo-3-[4-(1H-pyrrole-2-carbonyl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57081651
3,4-dimethoxy-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920432
N-[[2-oxo-3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987746

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate (CID 23548149) is dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is PMIHNVURKOGRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-10(23)11-4-6-12(7-5-11)21-8-13(29-18(21)26)9-22-15(17(25)28-3)14(19-20-22)16(24)27-2/h4-7,13H,8-9H2,1-3H3.
What are the key properties of dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate?
dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 402.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[3-(4-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 23548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).