(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide

C13H24N4O7S — CID 144827226

IUPAC(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCNC1
InChIInChI=1S/C7H14N2O2.C6H10N2O5S/c10-6-9-11-5-7-2-1-3-8-4-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-8H,1-5H2,(H,9,10);5H,1-4H2,(H,10,11,12)
InChIKeyGBXNERPZORBNCF-UHFFFAOYSA-N
MW380.42 g/mol
LogP-0.72
Rot. Bonds6

About (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide (PubChem CID 144827226) has the molecular formula C13H24N4O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide.

Molecular Properties

Compound Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide
PubChem CID144827226
Molecular FormulaC13H24N4O7S
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCNC1
InChIInChI=1S/C7H14N2O2.C6H10N2O5S/c10-6-9-11-5-7-2-1-3-8-4-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-8H,1-5H2,(H,9,10);5H,1-4H2,(H,10,11,12)
InChIKeyGBXNERPZORBNCF-UHFFFAOYSA-N
XLogP-0.72
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(2S,5R)-7-oxo-2-(piperidin-3-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89764995
[(2S)-7-oxo-2-(piperidin-3-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870261
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220222
[(2S)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122549862
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;N-(piperidin-3-ylmethoxy)formamide
CID 144827233

Frequently Asked Questions

What is the IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide?
The IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide (CID 144827226) is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide.
What is the SMILES notation for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide?
The canonical SMILES for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide is O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCNC1.
What is the InChIKey of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide?
The InChIKey is GBXNERPZORBNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.C6H10N2O5S/c10-6-9-11-5-7-2-1-3-8-4-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-8H,1-5H2,(H,9,10);5H,1-4H2,(H,10,11,12).
What are the key properties of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide?
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide has a molecular weight of 380.42 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide is sourced from PubChem (CID 144827226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).