2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

C13H18F2N4O6 — CID 138461464

IUPAC2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESO=C(NO[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O
InChIInChI=1S/C13H18F2N4O6/c14-13(15,11(21)22)25-19-7-1-2-9(18(6-7)12(19)23)10(20)17-24-8-3-4-16-5-8/h7-9,16H,1-6H2,(H,17,20)(H,21,22)/t7-,8+,9+/m1/s1
InChIKeyVWIHWASBJLRAQA-VGMNWLOBSA-N
MW364.31 g/mol
LogP-0.73
Rot. Bonds6

About 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (PubChem CID 138461464) has the molecular formula C13H18F2N4O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
PubChem CID138461464
Molecular FormulaC13H18F2N4O6
Molecular Weight364.31 g/mol
Exact Mass364.12
IUPAC Name2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESO=C(NO[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O
InChIInChI=1S/C13H18F2N4O6/c14-13(15,11(21)22)25-19-7-1-2-9(18(6-7)12(19)23)10(20)17-24-8-3-4-16-5-8/h7-9,16H,1-6H2,(H,17,20)(H,21,22)/t7-,8+,9+/m1/s1
InChIKeyVWIHWASBJLRAQA-VGMNWLOBSA-N
XLogP-0.73
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid with MolForge

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Related Compounds

US10800778, Comparator 99
CID 155922477
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426588
[(2S,5R)-2-[(4-fluoropyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89766477
[(2S)-2-[(4-fluoropyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870333
[(2S,5R)-2-carbamoyl-1-(4-fluoropyrrolidin-3-yl)oxy-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220168
[(2S,5S)-4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422907
4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123175200
N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123286621
[4,4-Difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123759308
[4,4-Difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123969189
2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 129022743
2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 129022744

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The IUPAC name of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (CID 138461464) is 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is O=C(NO[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The InChIKey is VWIHWASBJLRAQA-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H18F2N4O6/c14-13(15,11(21)22)25-19-7-1-2-9(18(6-7)12(19)23)10(20)17-24-8-3-4-16-5-8/h7-9,16H,1-6H2,(H,17,20)(H,21,22)/t7-,8+,9+/m1/s1.
What are the key properties of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid has a molecular weight of 364.31 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(3S)-pyrrolidin-3-yl]oxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is sourced from PubChem (CID 138461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).