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

C14H15F3N2O2 — CID 146337168

IUPAC(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)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
InChIKeyANRUXLXRMARECM-NEPJUHHUSA-N
MW300.28 g/mol
LogP2.95
Rot. Bonds3

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

(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146337168) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146337168
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)F)N1OCc1ccccc1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)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
InChIKeyANRUXLXRMARECM-NEPJUHHUSA-N
XLogP2.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146337168) is (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2C[C@@H](CC[C@H]2C(F)(F)F)N1OCc1ccccc1.
What is the InChIKey of (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ANRUXLXRMARECM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)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 (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 300.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-phenylmethoxy-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146337168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).