[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H25N5O8S — CID 153316435

IUPAC[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1CCC(OC2(C(N)=O)CCC3CN2C(=O)N3OS(=O)(=O)O)CN1
InChIInChI=1S/C15H25N5O8S/c1-18(2)12(21)11-4-3-10(7-17-11)27-15(13(16)22)6-5-9-8-19(15)14(23)20(9)28-29(24,25)26/h9-11,17H,3-8H2,1-2H3,(H2,16,22)(H,24,25,26)
InChIKeyGKTWEXVPKQKLAS-UHFFFAOYSA-N
MW435.46 g/mol
LogP-1.97
Rot. Bonds6

About [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 153316435) has the molecular formula C15H25N5O8S and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID153316435
Molecular FormulaC15H25N5O8S
Molecular Weight435.46 g/mol
Exact Mass435.14
IUPAC Name[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1CCC(OC2(C(N)=O)CCC3CN2C(=O)N3OS(=O)(=O)O)CN1
InChIInChI=1S/C15H25N5O8S/c1-18(2)12(21)11-4-3-10(7-17-11)27-15(13(16)22)6-5-9-8-19(15)14(23)20(9)28-29(24,25)26/h9-11,17H,3-8H2,1-2H3,(H2,16,22)(H,24,25,26)
InChIKeyGKTWEXVPKQKLAS-UHFFFAOYSA-N
XLogP-1.97
TPSA171.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 153316435) is [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C)C(=O)C1CCC(OC2(C(N)=O)CCC3CN2C(=O)N3OS(=O)(=O)O)CN1.
What is the InChIKey of [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GKTWEXVPKQKLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8S/c1-18(2)12(21)11-4-3-10(7-17-11)27-15(13(16)22)6-5-9-8-19(15)14(23)20(9)28-29(24,25)26/h9-11,17H,3-8H2,1-2H3,(H2,16,22)(H,24,25,26).
What are the key properties of [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 435.46 g/mol, XLogP of -1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 153316435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).