(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one

C7H12N2O3S — CID 162418229

IUPAC(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC[S@@](=O)C1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H12N2O3S/c1-13(12)6-3-2-5-4-8(6)7(10)9(5)11/h5-6,11H,2-4H2,1H3/t5-,6?,13-/m1/s1
InChIKeyIKMXUULRLYUXEQ-SLZNEQKVSA-N
MW204.25 g/mol
LogP-0.02
Rot. Bonds1

About (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one

(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162418229) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162418229
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESC[S@@](=O)C1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H12N2O3S/c1-13(12)6-3-2-5-4-8(6)7(10)9(5)11/h5-6,11H,2-4H2,1H3/t5-,6?,13-/m1/s1
InChIKeyIKMXUULRLYUXEQ-SLZNEQKVSA-N
XLogP-0.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162649357

Frequently Asked Questions

What is the IUPAC name of (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162418229) is (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one is C[S@@](=O)C1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is IKMXUULRLYUXEQ-SLZNEQKVSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-13(12)6-3-2-5-4-8(6)7(10)9(5)11/h5-6,11H,2-4H2,1H3/t5-,6?,13-/m1/s1.
What are the key properties of (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one?
(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 204.25 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162418229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).