2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C14H17N3O7S — CID 66870140

IUPAC2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCCc1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H17N3O7S/c18-13(23-8-6-10-3-1-2-7-15-10)12-5-4-11-9-16(12)14(19)17(11)24-25(20,21)22/h1-3,7,11-12H,4-6,8-9H2,(H,20,21,22)/t11-,12?/m1/s1
InChIKeyINNJSASZOFCRTJ-JHJMLUEUSA-N
MW371.37 g/mol
LogP0.17
Rot. Bonds6

About 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 66870140) has the molecular formula C14H17N3O7S and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID66870140
Molecular FormulaC14H17N3O7S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCCc1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H17N3O7S/c18-13(23-8-6-10-3-1-2-7-15-10)12-5-4-11-9-16(12)14(19)17(11)24-25(20,21)22/h1-3,7,11-12H,4-6,8-9H2,(H,20,21,22)/t11-,12?/m1/s1
InChIKeyINNJSASZOFCRTJ-JHJMLUEUSA-N
XLogP0.17
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 66870140) is 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(OCCc1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is INNJSASZOFCRTJ-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H17N3O7S/c18-13(23-8-6-10-3-1-2-7-15-10)12-5-4-11-9-16(12)14(19)17(11)24-25(20,21)22/h1-3,7,11-12H,4-6,8-9H2,(H,20,21,22)/t11-,12?/m1/s1.
What are the key properties of 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 66870140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).