(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid

C15H19F3N4O6 — CID 155922454

IUPAC(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOC[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C15H19F3N4O6/c1-7-2-9-4-21(14(26)22(9)28-11(16)13(24)25)10(7)12(23)20-27-5-8-3-15(17,18)6-19-8/h2,8-11,19H,3-6H2,1H3,(H,20,23)(H,24,25)/t8-,9-,10-,11+/m0/s1
InChIKeyQEEMJZXDEIFDDR-XWLWVQCSSA-N
MW408.33 g/mol
LogP-0.22
Rot. Bonds7

About (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid

(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (PubChem CID 155922454) has the molecular formula C15H19F3N4O6 and a molecular weight of 408.33 g/mol. Its IUPAC name is (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
PubChem CID155922454
Molecular FormulaC15H19F3N4O6
Molecular Weight408.33 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOC[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C15H19F3N4O6/c1-7-2-9-4-21(14(26)22(9)28-11(16)13(24)25)10(7)12(23)20-27-5-8-3-15(17,18)6-19-8/h2,8-11,19H,3-6H2,1H3,(H,20,23)(H,24,25)/t8-,9-,10-,11+/m0/s1
InChIKeyQEEMJZXDEIFDDR-XWLWVQCSSA-N
XLogP-0.22
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid (CID 155922454) is (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is CC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOC[C@@H]1CC(F)(F)CN1.
What is the InChIKey of (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
The InChIKey is QEEMJZXDEIFDDR-XWLWVQCSSA-N. The full InChI is InChI=1S/C15H19F3N4O6/c1-7-2-9-4-21(14(26)22(9)28-11(16)13(24)25)10(7)12(23)20-27-5-8-3-15(17,18)6-19-8/h2,8-11,19H,3-6H2,1H3,(H,20,23)(H,24,25)/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid?
(2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid has a molecular weight of 408.33 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5S)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 155922454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).