N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C16H29N5O8S — CID 145325944

IUPACN-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOC[C@H]1CC(N2CCOCC2)CN1
InChIInChI=1S/C10H19N3O3.C6H10N2O5S/c14-8-12-16-7-9-5-10(6-11-9)13-1-3-15-4-2-13;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h8-11H,1-7H2,(H,12,14);5H,1-4H2,(H,10,11,12)/t9-,10?;/m1./s1
InChIKeyWIIRYAVJEBNBNF-UVUXOWFKSA-N
MW451.50 g/mol
LogP-1.65
Rot. Bonds7

About N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 145325944) has the molecular formula C16H29N5O8S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID145325944
Molecular FormulaC16H29N5O8S
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC NameN-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOC[C@H]1CC(N2CCOCC2)CN1
InChIInChI=1S/C10H19N3O3.C6H10N2O5S/c14-8-12-16-7-9-5-10(6-11-9)13-1-3-15-4-2-13;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h8-11H,1-7H2,(H,12,14);5H,1-4H2,(H,10,11,12)/t9-,10?;/m1./s1
InChIKeyWIIRYAVJEBNBNF-UVUXOWFKSA-N
XLogP-1.65
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[(2S,5R)-2-[[(2S,4S)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129216877
[(2S,5R)-2-[[(2R,4S)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129228179
[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407575
[(2S,5R)-2-[[(2R,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407613
ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145222767
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide
CID 145325940
N-[(4-morpholin-4-ylpyrrolidin-2-yl)methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145325942
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
CID 145418795
[2-[[(2R,4S)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145765652
[(2S,5R)-2-[[(4S)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145765657
[2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145765682
[2-[[(2S,4S)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145765689

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 145325944) is N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOC[C@H]1CC(N2CCOCC2)CN1.
What is the InChIKey of N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is WIIRYAVJEBNBNF-UVUXOWFKSA-N. The full InChI is InChI=1S/C10H19N3O3.C6H10N2O5S/c14-8-12-16-7-9-5-10(6-11-9)13-1-3-15-4-2-13;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h8-11H,1-7H2,(H,12,14);5H,1-4H2,(H,10,11,12)/t9-,10?;/m1./s1.
What are the key properties of N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 451.50 g/mol, XLogP of -1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 145325944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).