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

C13H23N5O7S — CID 90220226

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCCN2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H23N5O7S/c14-11(19)13(24-8-7-16-5-3-15-4-6-16)2-1-10-9-17(13)12(20)18(10)25-26(21,22)23/h10,15H,1-9H2,(H2,14,19)(H,21,22,23)/t10-,13+/m1/s1
InChIKeyVSZVNZDSUUYINL-MFKMUULPSA-N
MW393.42 g/mol
LogP-2.28
Rot. Bonds7

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

[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220226) has the molecular formula C13H23N5O7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220226
Molecular FormulaC13H23N5O7S
Molecular Weight393.42 g/mol
Exact Mass393.13
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCCN2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H23N5O7S/c14-11(19)13(24-8-7-16-5-3-15-4-6-16)2-1-10-9-17(13)12(20)18(10)25-26(21,22)23/h10,15H,1-9H2,(H2,14,19)(H,21,22,23)/t10-,13+/m1/s1
InChIKeyVSZVNZDSUUYINL-MFKMUULPSA-N
XLogP-2.28
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-2.28
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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Related Compounds

[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220302
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220030
[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175867434
[2-carbamoyl-2-[6-(dimethylcarbamoyl)piperidin-3-yl]oxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 153316435
[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220094
(2S,5R)-2-[(3R,4S)-3-fluoropiperidin-4-yl]-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 68764852
(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 68764851
[(2S,5R)-7-oxo-2-[N-(2-piperazin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348791
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-4-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172787808
[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047299
[(2S,5R)-2-[(Z)-N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441272

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220226) is [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@]1(OCCN2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VSZVNZDSUUYINL-MFKMUULPSA-N. The full InChI is InChI=1S/C13H23N5O7S/c14-11(19)13(24-8-7-16-5-3-15-4-6-16)2-1-10-9-17(13)12(20)18(10)25-26(21,22)23/h10,15H,1-9H2,(H2,14,19)(H,21,22,23)/t10-,13+/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 393.42 g/mol, XLogP of -2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).