(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C14H22F3N3O2 — CID 137444466

IUPAC(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCCN1CC2CCC(C1)N2C(=O)N1CC(OC)(C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O2/c1-3-18-6-10-4-5-11(7-18)20(10)12(21)19-8-13(9-19,22-2)14(15,16)17/h10-11H,3-9H2,1-2H3
InChIKeyWTSBUWYTRHKLKK-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.54
Rot. Bonds2

About (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone

(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 137444466) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID137444466
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCCN1CC2CCC(C1)N2C(=O)N1CC(OC)(C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O2/c1-3-18-6-10-4-5-11(7-18)20(10)12(21)19-8-13(9-19,22-2)14(15,16)17/h10-11H,3-9H2,1-2H3
InChIKeyWTSBUWYTRHKLKK-UHFFFAOYSA-N
XLogP1.54
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 137444466) is (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone is CCN1CC2CCC(C1)N2C(=O)N1CC(OC)(C(F)(F)F)C1.
What is the InChIKey of (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is WTSBUWYTRHKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-3-18-6-10-4-5-11(7-18)20(10)12(21)19-8-13(9-19,22-2)14(15,16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 321.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 137444466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).