[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H20N4O7S — CID 158463172

IUPAC[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1
InChIInChI=1S/C13H20N4O7S/c18-11(8-3-4-14-5-8)6-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-25(21,22)23/h8-10,14H,1-7H2,(H,15,19)(H,21,22,23)/t8?,9-,10+/m1/s1
InChIKeyPCCYOCFDSHTMIO-XVBQNVSMSA-N
MW376.39 g/mol
LogP-1.72
Rot. Bonds6

About [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 158463172) has the molecular formula C13H20N4O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID158463172
Molecular FormulaC13H20N4O7S
Molecular Weight376.39 g/mol
Exact Mass376.11
IUPAC Name[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1
InChIInChI=1S/C13H20N4O7S/c18-11(8-3-4-14-5-8)6-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-25(21,22)23/h8-10,14H,1-7H2,(H,15,19)(H,21,22,23)/t8?,9-,10+/m1/s1
InChIKeyPCCYOCFDSHTMIO-XVBQNVSMSA-N
XLogP-1.72
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-1.72
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

[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S,5S)-7-oxo-2-[[[(2R)-piperazine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548082
[(2S)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122549862
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 157448377
[(2S,5R)-2-[N-(azepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348487

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 158463172) is [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1.
What is the InChIKey of [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PCCYOCFDSHTMIO-XVBQNVSMSA-N. The full InChI is InChI=1S/C13H20N4O7S/c18-11(8-3-4-14-5-8)6-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-25(21,22)23/h8-10,14H,1-7H2,(H,15,19)(H,21,22,23)/t8?,9-,10+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 376.39 g/mol, XLogP of -1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 158463172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).