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

C14H15F3N2O2S — CID 146362134

IUPAC(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2SC(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)22-12-7-6-11-8-18(12)13(20)19(11)21-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyADKRCJYGTOXBIR-VXGBXAGGSA-N
MW332.35 g/mol
LogP3.60
Rot. Bonds4

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

(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362134) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362134
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2SC(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)22-12-7-6-11-8-18(12)13(20)19(11)21-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyADKRCJYGTOXBIR-VXGBXAGGSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362134) is (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@H]2SC(F)(F)F)N1OCc1ccccc1.
What is the InChIKey of (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ADKRCJYGTOXBIR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c15-14(16,17)22-12-7-6-11-8-18(12)13(20)19(11)21-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 332.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-6-phenylmethoxy-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).