(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

C15H21FN4O6 — CID 134352824

About (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 134352824) has the molecular formula C15H21FN4O6 and a molecular weight of 372.35 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
• PubChem CID: 134352824
• Molecular Formula: C15H21FN4O6
• Molecular Weight: 372.35 g/mol
• Exact Mass: 372.14
• IUPAC Name: (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
• SMILES: CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOC[C@@H]1CCCN1
• InChI: InChI=1S/C15H21FN4O6/c1-8-5-10-6-19(15(24)20(10)26-12(16)14(22)23)11(8)13(21)18-25-7-9-3-2-4-17-9/h5,9-12,17H,2-4,6-7H2,1H3,(H,18,21)(H,22,23)/t9-,10+,11-,12+/m0/s1
• InChIKey: SWIHLLNXGOJYRM-WHOHXGKFSA-N
• XLogP: -0.47
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?

The IUPAC name of (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 134352824) is (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

What is the SMILES notation for (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?

The canonical SMILES for (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOC[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?

The InChIKey is SWIHLLNXGOJYRM-WHOHXGKFSA-N. The full InChI is InChI=1S/C15H21FN4O6/c1-8-5-10-6-19(15(24)20(10)26-12(16)14(22)23)11(8)13(21)18-25-7-9-3-2-4-17-9/h5,9-12,17H,2-4,6-7H2,1H3,(H,18,21)(H,22,23)/t9-,10+,11-,12+/m0/s1.

What are the key properties of (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?

(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 372.35 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 134352824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).