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

C17H33N5O7S — CID 145325940

IUPAC(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide
SMILESC1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCN1
InChIInChI=1S/C6H10N2O5S.C6H12N2O2.C5H11N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6;1-2-4-6-5-3-1/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9);6H,1-5H2
InChIKeyAUOAOXZGUZDMMK-UHFFFAOYSA-N
MW451.55 g/mol
LogP-0.20
Rot. Bonds6

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

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide (PubChem CID 145325940) has the molecular formula C17H33N5O7S and a molecular weight of 451.55 g/mol. Its IUPAC name is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide.

Molecular Properties

Compound Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide
PubChem CID145325940
Molecular FormulaC17H33N5O7S
Molecular Weight451.55 g/mol
Exact Mass451.21
IUPAC Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide
SMILESC1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCN1
InChIInChI=1S/C6H10N2O5S.C6H12N2O2.C5H11N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6;1-2-4-6-5-3-1/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9);6H,1-5H2
InChIKeyAUOAOXZGUZDMMK-UHFFFAOYSA-N
XLogP-0.20
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
CID 142418305
N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144582171
N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827238
[(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
2-formamido-N-[[(2R)-piperidin-2-yl]methoxy]acetamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145222759
ethane;3-formamido-N-(pyrrolidin-2-ylmethoxy)propanamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145222767
N-[(4-morpholin-4-ylpyrrolidin-2-yl)methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145325942
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
1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145325949
[(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 (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide?
The IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide (CID 145325940) is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide.
What is the SMILES notation for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide?
The canonical SMILES for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide is C1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNOCC1CCCN1.
What is the InChIKey of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide?
The InChIKey is AUOAOXZGUZDMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C6H12N2O2.C5H11N/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6;1-2-4-6-5-3-1/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9);6H,1-5H2.
What are the key properties of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide?
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide has a molecular weight of 451.55 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine;N-(pyrrolidin-2-ylmethoxy)formamide is sourced from PubChem (CID 145325940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).