methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate

C14H18N6O9S — CID 135344145

About methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate

methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate (PubChem CID 135344145) has the molecular formula C14H18N6O9S and a molecular weight of 446.40 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate
• PubChem CID: 135344145
• Molecular Formula: C14H18N6O9S
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.09
• IUPAC Name: methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate
• SMILES: COC(=O)c1nccn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H18N6O9S/c1-28-13(23)11-15-4-5-18(11)7-10(21)16-17-12(22)9-3-2-8-6-19(9)14(24)20(8)29-30(25,26)27/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,21)(H,17,22)(H,25,26,27)/t8-,9+/m1/s1
• InChIKey: RXYMSVCXSDKRBN-BDAKNGLRSA-N
• XLogP: -2.18
• TPSA: 189.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate?

The IUPAC name of methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate (CID 135344145) is methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate.

What is the SMILES notation for methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate?

The canonical SMILES for methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate is COC(=O)c1nccn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate?

The InChIKey is RXYMSVCXSDKRBN-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H18N6O9S/c1-28-13(23)11-15-4-5-18(11)7-10(21)16-17-12(22)9-3-2-8-6-19(9)14(24)20(8)29-30(25,26)27/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,21)(H,17,22)(H,25,26,27)/t8-,9+/m1/s1.

What are the key properties of methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate?

methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate has a molecular weight of 446.40 g/mol, XLogP of -2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate is sourced from PubChem (CID 135344145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).