N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C12H23N5O7S — CID 144582171

IUPACN-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCN(N=O)OCC1CCCN1.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H13N3O2.C6H10N2O5S/c1-9(8-10)11-5-6-3-2-4-7-6;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-7H,2-5H2,1H3;5H,1-4H2,(H,10,11,12)
InChIKeyRLFRMRWCVGROHP-UHFFFAOYSA-N
MW381.41 g/mol
LogP-0.10
Rot. Bonds6

About N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 144582171) has the molecular formula C12H23N5O7S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID144582171
Molecular FormulaC12H23N5O7S
Molecular Weight381.41 g/mol
Exact Mass381.13
IUPAC NameN-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCN(N=O)OCC1CCCN1.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H13N3O2.C6H10N2O5S/c1-9(8-10)11-5-6-3-2-4-7-6;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-7H,2-5H2,1H3;5H,1-4H2,(H,10,11,12)
InChIKeyRLFRMRWCVGROHP-UHFFFAOYSA-N
XLogP-0.10
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R,6S)-6-[[[(4S)-azepan-4-yl]amino]-hydroxymethyl]-2-oxo-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 89791848
ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
CID 142418305
N-(2-aminopropoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827230
N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144827235
N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827238
N-methoxyformamide;2-methylpyrrolidine;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144836927
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide
CID 144851406
(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide
CID 145126250
ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145222767
N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145325908
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide
CID 145325940
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
CID 145418795

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 144582171) is N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CN(N=O)OCC1CCCN1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is RLFRMRWCVGROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.C6H10N2O5S/c1-9(8-10)11-5-6-3-2-4-7-6;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h6-7H,2-5H2,1H3;5H,1-4H2,(H,10,11,12).
What are the key properties of N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 381.41 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 144582171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).