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

C13H22N4O6S — CID 164852251

IUPAC[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESC[C@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)O)C1
InChIInChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/t8-,9+,10?,11?/m1/s1
InChIKeyHIIPBSHVMWJPJD-MFQSTILNSA-N
MW362.41 g/mol
LogP-0.63
Rot. Bonds6

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

[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (PubChem CID 164852251) has the molecular formula C13H22N4O6S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.

Molecular Properties

Compound Name[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
PubChem CID164852251
Molecular FormulaC13H22N4O6S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESC[C@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)O)C1
InChIInChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/t8-,9+,10?,11?/m1/s1
InChIKeyHIIPBSHVMWJPJD-MFQSTILNSA-N
XLogP-0.63
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852219
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852261
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852180
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852194
[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-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[(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
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The IUPAC name of [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (CID 164852251) is [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.
What is the SMILES notation for [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The canonical SMILES for [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is C[C@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)O)C1.
What is the InChIKey of [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The InChIKey is HIIPBSHVMWJPJD-MFQSTILNSA-N. The full InChI is InChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/t8-,9+,10?,11?/m1/s1.
What are the key properties of [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite has a molecular weight of 362.41 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is sourced from PubChem (CID 164852251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).