ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate

C15H21N7O9S — CID 147334733

About ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate

ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate (PubChem CID 147334733) has the molecular formula C15H21N7O9S and a molecular weight of 475.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate
• PubChem CID: 147334733
• Molecular Formula: C15H21N7O9S
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.11
• IUPAC Name: ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate
• SMILES: CCOC(=O)Cc1nnn(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1
• InChI: InChI=1S/C15H21N7O9S/c1-2-30-13(24)5-12-17-19-21(18-12)8-10(23)6-16-14(25)11-4-3-9-7-20(11)15(26)22(9)31-32(27,28)29/h9,11H,2-8H2,1H3,(H,16,25)(H,27,28,29)/t9-,11+/m1/s1
• InChIKey: BJQMXLHNWNJRJI-KOLCDFICSA-N
• XLogP: -2.53
• TPSA: 203.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate (CID 147334733) is ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate is CCOC(=O)Cc1nnn(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1.

What is the InChIKey of ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate?

The InChIKey is BJQMXLHNWNJRJI-KOLCDFICSA-N. The full InChI is InChI=1S/C15H21N7O9S/c1-2-30-13(24)5-12-17-19-21(18-12)8-10(23)6-16-14(25)11-4-3-9-7-20(11)15(26)22(9)31-32(27,28)29/h9,11H,2-8H2,1H3,(H,16,25)(H,27,28,29)/t9-,11+/m1/s1.

What are the key properties of ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate?

ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate has a molecular weight of 475.44 g/mol, XLogP of -2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-oxo-3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]tetrazol-5-yl]acetate is sourced from PubChem (CID 147334733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).