methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

C13H16N4O9S — CID 68928229

IUPACmethyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESCCOC(=O)Cn1ncc2c1C(C(=O)OC)N1C[C@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H16N4O9S/c1-3-25-9(18)6-16-10-7(4-14-16)8-5-15(11(10)12(19)24-2)13(20)17(8)26-27(21,22)23/h4,8,11H,3,5-6H2,1-2H3,(H,21,22,23)/t8-,11?/m1/s1
InChIKeyHCAAPEVMIFXMHO-RZZZFEHKSA-N
MW404.36 g/mol
LogP-0.81
Rot. Bonds6

About methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate (PubChem CID 68928229) has the molecular formula C13H16N4O9S and a molecular weight of 404.36 g/mol. Its IUPAC name is methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
PubChem CID68928229
Molecular FormulaC13H16N4O9S
Molecular Weight404.36 g/mol
Exact Mass404.06
IUPAC Namemethyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESCCOC(=O)Cn1ncc2c1C(C(=O)OC)N1C[C@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H16N4O9S/c1-3-25-9(18)6-16-10-7(4-14-16)8-5-15(11(10)12(19)24-2)13(20)17(8)26-27(21,22)23/h4,8,11H,3,5-6H2,1-2H3,(H,21,22,23)/t8-,11?/m1/s1
InChIKeyHCAAPEVMIFXMHO-RZZZFEHKSA-N
XLogP-0.81
TPSA157.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The IUPAC name of methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate (CID 68928229) is methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.
What is the SMILES notation for methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The canonical SMILES for methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is CCOC(=O)Cn1ncc2c1C(C(=O)OC)N1C[C@H]2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The InChIKey is HCAAPEVMIFXMHO-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H16N4O9S/c1-3-25-9(18)6-16-10-7(4-14-16)8-5-15(11(10)12(19)24-2)13(20)17(8)26-27(21,22)23/h4,8,11H,3,5-6H2,1-2H3,(H,21,22,23)/t8-,11?/m1/s1.
What are the key properties of methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate has a molecular weight of 404.36 g/mol, XLogP of -0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-(2-ethoxy-2-oxoethyl)-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is sourced from PubChem (CID 68928229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).