[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H18F2N4O7S — CID 78427795

IUPAC[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H18F2N4O7S/c16-15(17)6-11(20-7-12(15)21(14(20)23)28-29(24,25)26)13(22)19-27-8-10(18)9-4-2-1-3-5-9/h1-5,10-12H,6-8,18H2,(H,19,22)(H,24,25,26)/t10?,11-,12-/m0/s1
InChIKeyMNCFDDUANHLRKV-RAMGSTBQSA-N
MW436.39 g/mol
LogP-0.02
Rot. Bonds7

About [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427795) has the molecular formula C15H18F2N4O7S and a molecular weight of 436.39 g/mol. Its IUPAC name is [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427795
Molecular FormulaC15H18F2N4O7S
Molecular Weight436.39 g/mol
Exact Mass436.09
IUPAC Name[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H18F2N4O7S/c16-15(17)6-11(20-7-12(15)21(14(20)23)28-29(24,25)26)13(22)19-27-8-10(18)9-4-2-1-3-5-9/h1-5,10-12H,6-8,18H2,(H,19,22)(H,24,25,26)/t10?,11-,12-/m0/s1
InChIKeyMNCFDDUANHLRKV-RAMGSTBQSA-N
XLogP-0.02
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427795) is [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is MNCFDDUANHLRKV-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H18F2N4O7S/c16-15(17)6-11(20-7-12(15)21(14(20)23)28-29(24,25)26)13(22)19-27-8-10(18)9-4-2-1-3-5-9/h1-5,10-12H,6-8,18H2,(H,19,22)(H,24,25,26)/t10?,11-,12-/m0/s1.
What are the key properties of [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 436.39 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).