[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H18N4O7S — CID 140680390

IUPAC[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCNC1)C1CC(=O)C2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c16-10-3-8(11(17)13-21-7-1-2-12-4-7)14-5-9(10)15(6-14)22-23(18,19)20/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)
InChIKeyWBXUDTWVQQRTJY-UHFFFAOYSA-N
MW350.35 g/mol
LogP-2.58
Rot. Bonds5

About [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140680390) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140680390
Molecular FormulaC11H18N4O7S
Molecular Weight350.35 g/mol
Exact Mass350.09
IUPAC Name[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCNC1)C1CC(=O)C2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c16-10-3-8(11(17)13-21-7-1-2-12-4-7)14-5-9(10)15(6-14)22-23(18,19)20/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)
InChIKeyWBXUDTWVQQRTJY-UHFFFAOYSA-N
XLogP-2.58
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 121378173
(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157223521
[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123493107
[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423289
(2S)-1-ethyl-6-oxo-N-[(3S)-pyrrolidin-3-yl]oxypiperidine-2-carboxamide
CID 130235098
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172825730
[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160519690
[(2S,5R)-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrazolidin-4-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158383100
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140680390) is [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CCNC1)C1CC(=O)C2CN1CN2OS(=O)(=O)O.
What is the InChIKey of [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WBXUDTWVQQRTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O7S/c16-10-3-8(11(17)13-21-7-1-2-12-4-7)14-5-9(10)15(6-14)22-23(18,19)20/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20).
What are the key properties of [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 350.35 g/mol, XLogP of -2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140680390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).