N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C10H16F2N4O4 — CID 123286621

IUPACN-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNCC(CO)ONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C10H16F2N4O4/c11-10(12)1-6(16-3-7(10)14-9(16)19)8(18)15-20-5(2-13)4-17/h5-7,17H,1-4,13H2,(H,14,19)(H,15,18)
InChIKeySLZRZNQVLQDLDW-UHFFFAOYSA-N
MW294.26 g/mol
LogP-1.84
Rot. Bonds5

About N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 123286621) has the molecular formula C10H16F2N4O4 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID123286621
Molecular FormulaC10H16F2N4O4
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC NameN-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNCC(CO)ONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C10H16F2N4O4/c11-10(12)1-6(16-3-7(10)14-9(16)19)8(18)15-20-5(2-13)4-17/h5-7,17H,1-4,13H2,(H,14,19)(H,15,18)
InChIKeySLZRZNQVLQDLDW-UHFFFAOYSA-N
XLogP-1.84
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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,5S)-4,4-difluoro-7-oxo-2-(piperidin-4-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426590
[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426593
[(2S,5S)-2-(3-aminopropoxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427146
[(2S,5S)-4,4-difluoro-2-[3-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427147
[(2S,5S)-2-[(2-aminocyclopropyl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427532
[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427533
4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123175200
4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123745333
[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-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123760316
[4,4-Difluoro-7-oxo-2-(piperidin-4-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123835777

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 123286621) is N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is NCC(CO)ONC(=O)C1CC(F)(F)C2CN1C(=O)N2.
What is the InChIKey of N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is SLZRZNQVLQDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O4/c11-10(12)1-6(16-3-7(10)14-9(16)19)8(18)15-20-5(2-13)4-17/h5-7,17H,1-4,13H2,(H,14,19)(H,15,18).
What are the key properties of N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 294.26 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxypropan-2-yl)oxy-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 123286621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).