[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H18N4O6S — CID 91808132

IUPAC[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)ccn1
InChIInChI=1S/C14H18N4O6S/c15-7-10-5-9(3-4-16-10)6-13(19)12-2-1-11-8-17(12)14(20)18(11)24-25(21,22)23/h3-5,11-12H,1-2,6-8,15H2,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyOIDGFWPCKPEZFA-KIYNQFGBSA-N
MW370.39 g/mol
LogP-0.35
Rot. Bonds6

About [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 91808132) has the molecular formula C14H18N4O6S and a molecular weight of 370.39 g/mol. Its IUPAC name is [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID91808132
Molecular FormulaC14H18N4O6S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)ccn1
InChIInChI=1S/C14H18N4O6S/c15-7-10-5-9(3-4-16-10)6-13(19)12-2-1-11-8-17(12)14(20)18(11)24-25(21,22)23/h3-5,11-12H,1-2,6-8,15H2,(H,21,22,23)/t11?,12-/m0/s1
InChIKeyOIDGFWPCKPEZFA-KIYNQFGBSA-N
XLogP-0.35
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870140
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061173
[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172783610
[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172796452
(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-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530142
[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061108
[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441211
[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441251
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 91808132) is [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)ccn1.
What is the InChIKey of [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is OIDGFWPCKPEZFA-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18N4O6S/c15-7-10-5-9(3-4-16-10)6-13(19)12-2-1-11-8-17(12)14(20)18(11)24-25(21,22)23/h3-5,11-12H,1-2,6-8,15H2,(H,21,22,23)/t11?,12-/m0/s1.
What are the key properties of [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 370.39 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 91808132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).