[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H23N4O7S+ — CID 90220222

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCC1CCCNC1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O7S/c14-12(18)11-4-3-10-7-17(11,13(19)16(10)24-25(20,21)22)23-8-9-2-1-5-15-6-9/h9-11,15H,1-8H2,(H2-,14,18,20,21,22)/p+1/t9?,10-,11+,17?/m1/s1
InChIKeyBZFRLBRPFBLILL-GYVJXDFASA-O
MW379.42 g/mol
LogP-1.08
Rot. Bonds6

About [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220222) has the molecular formula C13H23N4O7S+ and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220222
Molecular FormulaC13H23N4O7S+
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCC1CCCNC1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O7S/c14-12(18)11-4-3-10-7-17(11,13(19)16(10)24-25(20,21)22)23-8-9-2-1-5-15-6-9/h9-11,15H,1-8H2,(H2-,14,18,20,21,22)/p+1/t9?,10-,11+,17?/m1/s1
InChIKeyBZFRLBRPFBLILL-GYVJXDFASA-O
XLogP-1.08
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220222) is [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCC1CCCNC1)C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is BZFRLBRPFBLILL-GYVJXDFASA-O. The full InChI is InChI=1S/C13H22N4O7S/c14-12(18)11-4-3-10-7-17(11,13(19)16(10)24-25(20,21)22)23-8-9-2-1-5-15-6-9/h9-11,15H,1-8H2,(H2-,14,18,20,21,22)/p+1/t9?,10-,11+,17?/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 379.42 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-7-oxo-1-(piperidin-3-ylmethoxy)-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).