[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

C16H21N5O8S — CID 78426158

IUPAC[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESNC(CONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccn1
InChIInChI=1S/C16H21N5O8S/c17-10(11-3-1-2-4-18-11)7-28-19-14(22)12-5-16(8-27-9-16)13-6-20(12)15(23)21(13)29-30(24,25)26/h1-4,10,12-13H,5-9,17H2,(H,19,22)(H,24,25,26)/t10?,12-,13-/m0/s1
InChIKeyNWWLUJZUWAJWSM-OLPBLLBXSA-N
MW443.44 g/mol
LogP-1.24
Rot. Bonds7

About [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (PubChem CID 78426158) has the molecular formula C16H21N5O8S and a molecular weight of 443.44 g/mol. Its IUPAC name is [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
PubChem CID78426158
Molecular FormulaC16H21N5O8S
Molecular Weight443.44 g/mol
Exact Mass443.11
IUPAC Name[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESNC(CONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccn1
InChIInChI=1S/C16H21N5O8S/c17-10(11-3-1-2-4-18-11)7-28-19-14(22)12-5-16(8-27-9-16)13-6-20(12)15(23)21(13)29-30(24,25)26/h1-4,10,12-13H,5-9,17H2,(H,19,22)(H,24,25,26)/t10?,12-,13-/m0/s1
InChIKeyNWWLUJZUWAJWSM-OLPBLLBXSA-N
XLogP-1.24
TPSA173.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 123828699
[(2S,5R)-2-[[(2,2-dimethylcyclopropanecarbonyl)amino]carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422285
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423278
[(2S,5S)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78428054
(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160614197
[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123658928
[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427277
[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123747001
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870140
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (CID 78426158) is [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is NC(CONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccn1.
What is the InChIKey of [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The InChIKey is NWWLUJZUWAJWSM-OLPBLLBXSA-N. The full InChI is InChI=1S/C16H21N5O8S/c17-10(11-3-1-2-4-18-11)7-28-19-14(22)12-5-16(8-27-9-16)13-6-20(12)15(23)21(13)29-30(24,25)26/h1-4,10,12-13H,5-9,17H2,(H,19,22)(H,24,25,26)/t10?,12-,13-/m0/s1.
What are the key properties of [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate has a molecular weight of 443.44 g/mol, XLogP of -1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).