[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H22N4O5S — CID 121378173

IUPAC[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)C1CCC2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20)
InChIKeyXDIOKWVUBKVWJE-UHFFFAOYSA-N
MW334.40 g/mol
LogP-1.30
Rot. Bonds4

About [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 121378173) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID121378173
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)C1CCC2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20)
InChIKeyXDIOKWVUBKVWJE-UHFFFAOYSA-N
XLogP-1.30
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140680390
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 134352753
[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
CID 58529987
CID 58529987
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
CID 154606576
[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126709961
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098
ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate
CID 146507736
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
N-[(3R)-pyrrolidin-3-yl]piperidine-4-carboxamide
CID 91470745

Frequently Asked Questions

What is the IUPAC name of [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 121378173) is [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NC1CCNCC1)C1CCC2CN1CN2OS(=O)(=O)O.
What is the InChIKey of [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XDIOKWVUBKVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20).
What are the key properties of [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 334.40 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 121378173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).