butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C11H18N4O5S — CID 123628631

IUPACbutylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)ONCCCC
InChIInChI=1S/C11H18N4O5S/c1-3-4-7-13-19-21(17,18)20-15-9-5-6-10(12-2)14(8-9)11(15)16/h9-10,13H,3-8H2,1H3/t9-,10-/m0/s1
InChIKeyGKWVOTIEEZOPGM-UWVGGRQHSA-N
MW318.36 g/mol
LogP0.63
Rot. Bonds7

About butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 123628631) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namebutylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID123628631
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Namebutylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)ONCCCC
InChIInChI=1S/C11H18N4O5S/c1-3-4-7-13-19-21(17,18)20-15-9-5-6-10(12-2)14(8-9)11(15)16/h9-10,13H,3-8H2,1H3/t9-,10-/m0/s1
InChIKeyGKWVOTIEEZOPGM-UWVGGRQHSA-N
XLogP0.63
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Related Compounds

(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
butylamino [(2S,5S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623148
butylamino [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623151
6-Sulfooxy-2-(amino methyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane
CID 118011118
[(2R,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118011119
[(2S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525561
(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123390797
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126557514
[2-[[(1-Ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134561170
[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 140637095
sodium [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140637096
sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140655768

Frequently Asked Questions

What is the IUPAC name of butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 123628631) is butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)ONCCCC.
What is the InChIKey of butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GKWVOTIEEZOPGM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-3-4-7-13-19-21(17,18)20-15-9-5-6-10(12-2)14(8-9)11(15)16/h9-10,13H,3-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 318.36 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 123628631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).