[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H19N3O6S — CID 166570959

IUPAC[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NCCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H19N3O6S/c19-14(16-9-8-11-4-2-1-3-5-11)13-7-6-12-10-17(13)15(20)18(12)24-25(21,22)23/h1-5,12-13H,6-10H2,(H,16,19)(H,21,22,23)/t12-,13+/m1/s1
InChIKeyKUKCIQMMZZSBRJ-OLZOCXBDSA-N
MW369.40 g/mol
LogP0.35
Rot. Bonds6

About [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166570959) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166570959
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NCCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H19N3O6S/c19-14(16-9-8-11-4-2-1-3-5-11)13-7-6-12-10-17(13)15(20)18(12)24-25(21,22)23/h1-5,12-13H,6-10H2,(H,16,19)(H,21,22,23)/t12-,13+/m1/s1
InChIKeyKUKCIQMMZZSBRJ-OLZOCXBDSA-N
XLogP0.35
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-[[3-(aminomethyl)phenyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44182603
(2S,5R)-N-[4-(aminomethyl)phenyl]-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 44183931
1-(1-Benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-3-hydroxy-urea
CID 5273842
(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 59908768
[(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
[2-[(2-Amino-2-phenylethoxy)carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123882531
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-(hydrazinecarbonyl)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 132234219
[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145418784
1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 20757887
(2S,4S)-4-fluoro-N-(2-phenylethyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
CID 110875988
(8-Carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 9840741
[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 10108849

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166570959) is [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NCCc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is KUKCIQMMZZSBRJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N3O6S/c19-14(16-9-8-11-4-2-1-3-5-11)13-7-6-12-10-17(13)15(20)18(12)24-25(21,22)23/h1-5,12-13H,6-10H2,(H,16,19)(H,21,22,23)/t12-,13+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 369.40 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166570959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).