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

C12H19N5O8S — CID 141453292

IUPAC[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N5O8S/c13-16(11(19)14-3-5-24-6-4-14)10(18)9-2-1-8-7-15(9)12(20)17(8)25-26(21,22)23/h8-9H,1-7,13H2,(H,21,22,23)/t8-,9+/m1/s1
InChIKeyFIOSGPQFGNXHSB-BDAKNGLRSA-N
MW393.38 g/mol
LogP-1.86
Rot. Bonds3

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

[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 141453292) has the molecular formula C12H19N5O8S and a molecular weight of 393.38 g/mol. Its IUPAC name is [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID141453292
Molecular FormulaC12H19N5O8S
Molecular Weight393.38 g/mol
Exact Mass393.10
IUPAC Name[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N5O8S/c13-16(11(19)14-3-5-24-6-4-14)10(18)9-2-1-8-7-15(9)12(20)17(8)25-26(21,22)23/h8-9H,1-7,13H2,(H,21,22,23)/t8-,9+/m1/s1
InChIKeyFIOSGPQFGNXHSB-BDAKNGLRSA-N
XLogP-1.86
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934836
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158863830
[2-[amino-(1,1-dioxothian-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934817
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
[2-[N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229709
[(2S,5R)-2-[(Z)-N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441272
[(2R,5R)-2-[amino-[(2S,4S)-4-(triazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152528681

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 141453292) is [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)N1CCOCC1.
What is the InChIKey of [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is FIOSGPQFGNXHSB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O8S/c13-16(11(19)14-3-5-24-6-4-14)10(18)9-2-1-8-7-15(9)12(20)17(8)25-26(21,22)23/h8-9H,1-7,13H2,(H,21,22,23)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 393.38 g/mol, XLogP of -1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 141453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).