(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate

C19H28N4O12S — CID 135339218

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (PubChem CID 135339218) has the molecular formula C19H28N4O12S and a molecular weight of 536.52 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
• PubChem CID: 135339218
• Molecular Formula: C19H28N4O12S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.14
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
• SMILES: Cc1oc(=O)oc1COC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOCCN
• InChI: InChI=1S/C19H28N4O12S/c1-11-14(34-18(27)33-11)9-30-16(25)19(2,3)10-32-36(28,29)35-23-12-4-5-13(22(8-12)17(23)26)15(24)21-31-7-6-20/h12-13H,4-10,20H2,1-3H3,(H,21,24)/t12-,13+/m1/s1
• InChIKey: LMWPZIYRFDGQGJ-OLZOCXBDSA-N
• XLogP: -0.92
• TPSA: 210.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (CID 135339218) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is Cc1oc(=O)oc1COC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOCCN.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?

The InChIKey is LMWPZIYRFDGQGJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H28N4O12S/c1-11-14(34-18(27)33-11)9-30-16(25)19(2,3)10-32-36(28,29)35-23-12-4-5-13(22(8-12)17(23)26)15(24)21-31-7-6-20/h12-13H,4-10,20H2,1-3H3,(H,21,24)/t12-,13+/m1/s1.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate has a molecular weight of 536.52 g/mol, XLogP of -0.92, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 135339218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).