dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

C15H17ClN4O9S — CID 13337314

IUPACdimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)OCCl)N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC
InChIInChI=1S/C15H17ClN4O9S/c1-15(5-19-10(13(23)28-3)9(17-18-19)12(22)27-2)11(14(24)29-6-16)20-7(21)4-8(20)30(15,25)26/h8,11H,4-6H2,1-3H3/t8-,11+,15+/m1/s1
InChIKeyVACVKEYOLBWZHJ-SXKNGAHQSA-N
MW464.84 g/mol
LogP-1.30
Rot. Bonds6

About dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 13337314) has the molecular formula C15H17ClN4O9S and a molecular weight of 464.84 g/mol. Its IUPAC name is dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
PubChem CID13337314
Molecular FormulaC15H17ClN4O9S
Molecular Weight464.84 g/mol
Exact Mass464.04
IUPAC Namedimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)OCCl)N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC
InChIInChI=1S/C15H17ClN4O9S/c1-15(5-19-10(13(23)28-3)9(17-18-19)12(22)27-2)11(14(24)29-6-16)20-7(21)4-8(20)30(15,25)26/h8,11H,4-6H2,1-3H3/t8-,11+,15+/m1/s1
InChIKeyVACVKEYOLBWZHJ-SXKNGAHQSA-N
XLogP-1.30
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (CID 13337314) is dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)OCCl)N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is VACVKEYOLBWZHJ-SXKNGAHQSA-N. The full InChI is InChI=1S/C15H17ClN4O9S/c1-15(5-19-10(13(23)28-3)9(17-18-19)12(22)27-2)11(14(24)29-6-16)20-7(21)4-8(20)30(15,25)26/h8,11H,4-6H2,1-3H3/t8-,11+,15+/m1/s1.
What are the key properties of dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?
dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 464.84 g/mol, XLogP of -1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[(2S,3S,5R)-2-(chloromethoxycarbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 13337314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).