N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one

C12H24N4O5S2 — CID 142418302

IUPACN-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC1CCNC1.CONC=O.O=C1N2CCCC(C2)N1OSOS
InChIInChI=1S/C6H10N2O3S2.C4H9N.C2H5NO2/c9-6-7-3-1-2-5(4-7)8(6)10-13-11-12;1-2-4-5-3-1;1-5-3-2-4/h5,12H,1-4H2;5H,1-4H2;2H,1H3,(H,3,4)
InChIKeyCSPKHIUXUXCMSI-UHFFFAOYSA-N
MW368.48 g/mol
LogP0.91
Rot. Bonds5

About N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one

N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 142418302) has the molecular formula C12H24N4O5S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound NameN-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID142418302
Molecular FormulaC12H24N4O5S2
Molecular Weight368.48 g/mol
Exact Mass368.12
IUPAC NameN-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC1CCNC1.CONC=O.O=C1N2CCCC(C2)N1OSOS
InChIInChI=1S/C6H10N2O3S2.C4H9N.C2H5NO2/c9-6-7-3-1-2-5(4-7)8(6)10-13-11-12;1-2-4-5-3-1;1-5-3-2-4/h5,12H,1-4H2;5H,1-4H2;2H,1H3,(H,3,4)
InChIKeyCSPKHIUXUXCMSI-UHFFFAOYSA-N
XLogP0.91
TPSA92.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638
ethane;N-hydroxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
CID 144827234
ethane;N-methoxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
CID 144827237
N-methoxyformamide;2-methylpyrrolidine;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144836927
N-methoxyformamide;(5R)-6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
CID 145677115
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate;triethylazanium
CID 157779062
Tetrabutylammonium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate...
CID 169492883

Frequently Asked Questions

What is the IUPAC name of N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 142418302) is N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one is C1CCNC1.CONC=O.O=C1N2CCCC(C2)N1OSOS.
What is the InChIKey of N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is CSPKHIUXUXCMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S2.C4H9N.C2H5NO2/c9-6-7-3-1-2-5(4-7)8(6)10-13-11-12;1-2-4-5-3-1;1-5-3-2-4/h5,12H,1-4H2;5H,1-4H2;2H,1H3,(H,3,4).
What are the key properties of N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 368.48 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 142418302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).