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

C15H18F2N4O7S — CID 123882531

IUPAC[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)C1CC(F)(F)C2CN1C(=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)
InChIKeyMNCFDDUANHLRKV-UHFFFAOYSA-N
MW436.39 g/mol
LogP-0.02
Rot. Bonds7

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

[2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123882531) has the molecular formula C15H18F2N4O7S and a molecular weight of 436.39 g/mol. Its IUPAC name is [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[2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123882531
Molecular FormulaC15H18F2N4O7S
Molecular Weight436.39 g/mol
Exact Mass436.09
IUPAC Name[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)C1CC(F)(F)C2CN1C(=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)
InChIKeyMNCFDDUANHLRKV-UHFFFAOYSA-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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Related Compounds

[(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
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140665387
[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 10108849
[2-(Benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942030
[2-[(1-Amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942048
[2-[(2-Amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942171
[(2S,5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 24873072
[(5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870199
[(2R,5S)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870200
[(5R)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870699
[(2R,5S)-2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870700
[(5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870952

Frequently Asked Questions

What is the IUPAC name of [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 [2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123882531) is [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 [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 [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)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [2-[(2-amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[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 [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 123882531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).