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

C14H27N5O7S — CID 145126250

IUPAC(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide
SMILESCC1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC(=O)NOCC1CCCN1
InChIInChI=1S/C7H13N3O3.C7H14N2O4S/c11-5-9-7(12)10-13-4-6-2-1-3-8-6;1-6-8-4-2-3-7(5-8)9(6)13-14(10,11)12/h5-6,8H,1-4H2,(H2,9,10,11,12);6-7H,2-5H2,1H3,(H,10,11,12)
InChIKeyDNHXLLBKLMKSNA-UHFFFAOYSA-N
MW409.47 g/mol
LogP-1.03
Rot. Bonds6

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

(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide (PubChem CID 145126250) has the molecular formula C14H27N5O7S and a molecular weight of 409.47 g/mol. Its IUPAC name is (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide.

Molecular Properties

Compound Name(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide
PubChem CID145126250
Molecular FormulaC14H27N5O7S
Molecular Weight409.47 g/mol
Exact Mass409.16
IUPAC Name(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide
SMILESCC1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC(=O)NOCC1CCCN1
InChIInChI=1S/C7H13N3O3.C7H14N2O4S/c11-5-9-7(12)10-13-4-6-2-1-3-8-6;1-6-8-4-2-3-7(5-8)9(6)13-14(10,11)12/h5-6,8H,1-4H2,(H2,9,10,11,12);6-7H,2-5H2,1H3,(H,10,11,12)
InChIKeyDNHXLLBKLMKSNA-UHFFFAOYSA-N
XLogP-1.03
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-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
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
[(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-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide?
The IUPAC name of (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide (CID 145126250) is (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide.
What is the SMILES notation for (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide?
The canonical SMILES for (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide is CC1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC(=O)NOCC1CCCN1.
What is the InChIKey of (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide?
The InChIKey is DNHXLLBKLMKSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3.C7H14N2O4S/c11-5-9-7(12)10-13-4-6-2-1-3-8-6;1-6-8-4-2-3-7(5-8)9(6)13-14(10,11)12/h5-6,8H,1-4H2,(H2,9,10,11,12);6-7H,2-5H2,1H3,(H,10,11,12).
What are the key properties of (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide?
(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide has a molecular weight of 409.47 g/mol, XLogP of -1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide is sourced from PubChem (CID 145126250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).