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

C15H17F3N2O3 — CID 146362263

IUPAC(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)22-10-13-7-6-12-8-19(13)14(21)20(12)23-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1
InChIKeyTUWMSPNHDXHTGX-OLZOCXBDSA-N
MW330.31 g/mol
LogP2.92
Rot. Bonds5

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

(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362263) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362263
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)22-10-13-7-6-12-8-19(13)14(21)20(12)23-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1
InChIKeyTUWMSPNHDXHTGX-OLZOCXBDSA-N
XLogP2.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362263) is (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OCc1ccccc1.
What is the InChIKey of (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is TUWMSPNHDXHTGX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)22-10-13-7-6-12-8-19(13)14(21)20(12)23-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 330.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-phenylmethoxy-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).