(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one

C10H14F2N2O2S — CID 162690522

IUPAC(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(F)(F)C3COC3)N1C2
InChIInChI=1S/C10H14F2N2O2S/c11-10(12,6-4-16-5-6)8-2-1-7-3-13(8)9(15)14(7)17/h6-8,17H,1-5H2/t7-,8+/m1/s1
InChIKeyQTFOVZWMWVBZHR-SFYZADRCSA-N
MW264.30 g/mol
LogP1.38
Rot. Bonds2

About (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690522) has the molecular formula C10H14F2N2O2S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690522
Molecular FormulaC10H14F2N2O2S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(F)(F)C3COC3)N1C2
InChIInChI=1S/C10H14F2N2O2S/c11-10(12,6-4-16-5-6)8-2-1-7-3-13(8)9(15)14(7)17/h6-8,17H,1-5H2/t7-,8+/m1/s1
InChIKeyQTFOVZWMWVBZHR-SFYZADRCSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151958386
sodium;[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161090628
(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690547

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690522) is (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](C(F)(F)C3COC3)N1C2.
What is the InChIKey of (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is QTFOVZWMWVBZHR-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14F2N2O2S/c11-10(12,6-4-16-5-6)8-2-1-7-3-13(8)9(15)14(7)17/h6-8,17H,1-5H2/t7-,8+/m1/s1.
What are the key properties of (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 264.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).