[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H21N5O8S2 — CID 174229815

IUPAC[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CCC(S(=O)(=O)N=C(N)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25)
InChIKeyXVYPMTGZPUGNPF-UHFFFAOYSA-N
MW439.47 g/mol
LogP-1.70
Rot. Bonds5

About [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174229815) has the molecular formula C13H21N5O8S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174229815
Molecular FormulaC13H21N5O8S2
Molecular Weight439.47 g/mol
Exact Mass439.08
IUPAC Name[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CCC(S(=O)(=O)N=C(N)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25)
InChIKeyXVYPMTGZPUGNPF-UHFFFAOYSA-N
XLogP-1.70
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432317
[(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172806774
[7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229735
sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432318
methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
CID 167432319
(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432323
(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432332
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432336
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432345
methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate
CID 167432346

Frequently Asked Questions

What is the IUPAC name of [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174229815) is [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N1CCC(S(=O)(=O)N=C(N)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XVYPMTGZPUGNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25).
What are the key properties of [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 439.47 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174229815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).