[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H21N5O7S — CID 90220030

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCC2CNCCN2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H21N5O7S/c13-10(18)12(23-7-8-5-14-3-4-15-8)2-1-9-6-16(12)11(19)17(9)24-25(20,21)22/h8-9,14-15H,1-7H2,(H2,13,18)(H,20,21,22)/t8?,9-,12+/m1/s1
InChIKeyUWKQBCGPKNZOKI-IBMSWFNTSA-N
MW379.40 g/mol
LogP-2.62
Rot. Bonds6

About [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220030) has the molecular formula C12H21N5O7S and a molecular weight of 379.40 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220030
Molecular FormulaC12H21N5O7S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCC2CNCCN2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H21N5O7S/c13-10(18)12(23-7-8-5-14-3-4-15-8)2-1-9-6-16(12)11(19)17(9)24-25(20,21)22/h8-9,14-15H,1-7H2,(H2,13,18)(H,20,21,22)/t8?,9-,12+/m1/s1
InChIKeyUWKQBCGPKNZOKI-IBMSWFNTSA-N
XLogP-2.62
TPSA163.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
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 [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220030) is [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@]1(OCC2CNCCN2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UWKQBCGPKNZOKI-IBMSWFNTSA-N. The full InChI is InChI=1S/C12H21N5O7S/c13-10(18)12(23-7-8-5-14-3-4-15-8)2-1-9-6-16(12)11(19)17(9)24-25(20,21)22/h8-9,14-15H,1-7H2,(H2,13,18)(H,20,21,22)/t8?,9-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 379.40 g/mol, XLogP of -2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).