[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H22N4O7S — CID 90220302

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCC2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O7S/c14-11(18)13(23-8-9-2-5-15-6-3-9)4-1-10-7-16(13)12(19)17(10)24-25(20,21)22/h9-10,15H,1-8H2,(H2,14,18)(H,20,21,22)/t10-,13+/m1/s1
InChIKeyLQTJLOPAUGCTPE-MFKMUULPSA-N
MW378.41 g/mol
LogP-1.18
Rot. Bonds6

About [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220302) has the molecular formula C13H22N4O7S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220302
Molecular FormulaC13H22N4O7S
Molecular Weight378.41 g/mol
Exact Mass378.12
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@]1(OCC2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H22N4O7S/c14-11(18)13(23-8-9-2-5-15-6-3-9)4-1-10-7-16(13)12(19)17(10)24-25(20,21)22/h9-10,15H,1-8H2,(H2,14,18)(H,20,21,22)/t10-,13+/m1/s1
InChIKeyLQTJLOPAUGCTPE-MFKMUULPSA-N
XLogP-1.18
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-1.18
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

[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220030
[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220226
[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-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175867410
[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-[(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)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220094
[(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
[(2S,5R)-7-oxo-2-[N'-(2-piperazin-2-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172755082
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220302) is [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-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-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@]1(OCC2CCNCC2)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LQTJLOPAUGCTPE-MFKMUULPSA-N. The full InChI is InChI=1S/C13H22N4O7S/c14-11(18)13(23-8-9-2-5-15-6-3-9)4-1-10-7-16(13)12(19)17(10)24-25(20,21)22/h9-10,15H,1-8H2,(H2,14,18)(H,20,21,22)/t10-,13+/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 378.41 g/mol, XLogP of -1.18, 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-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).