[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H22N4O7S — CID 166047262

IUPAC[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H22N4O7S/c1-8-4-9(14-5-8)7-23-15-12(18)11-3-2-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21,22)/t8-,9-,10?,11?/m0/s1
InChIKeyKBMFFVNKEHBTDJ-SAAXCQNUSA-N
MW378.41 g/mol
LogP-0.96
Rot. Bonds6

About [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166047262) has the molecular formula C13H22N4O7S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166047262
Molecular FormulaC13H22N4O7S
Molecular Weight378.41 g/mol
Exact Mass378.12
IUPAC Name[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H22N4O7S/c1-8-4-9(14-5-8)7-23-15-12(18)11-3-2-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21,22)/t8-,9-,10?,11?/m0/s1
InChIKeyKBMFFVNKEHBTDJ-SAAXCQNUSA-N
XLogP-0.96
TPSA137.51 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 ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852251
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566
[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852196
[2-[[(2R,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852137
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407695
[2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167313985
[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407584
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166047262) is [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is C[C@@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is KBMFFVNKEHBTDJ-SAAXCQNUSA-N. The full InChI is InChI=1S/C13H22N4O7S/c1-8-4-9(14-5-8)7-23-15-12(18)11-3-2-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21,22)/t8-,9-,10?,11?/m0/s1.
What are the key properties of [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 378.41 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166047262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).