trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C9H13F3N2O3 — CID 71263353

IUPACtrifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(F)(F)F)C2
InChIInChI=1S/C9H13F3N2O3/c1-13-6-2-14(3-7(13)5-16-4-6)8(15)17-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyOKRRYUOBUAWQKF-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.66
Rot. Bonds

About trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 71263353) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID71263353
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Nametrifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(F)(F)F)C2
InChIInChI=1S/C9H13F3N2O3/c1-13-6-2-14(3-7(13)5-16-4-6)8(15)17-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyOKRRYUOBUAWQKF-UHFFFAOYSA-N
XLogP0.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 71263353) is trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CN1C2COCC1CN(C(=O)OC(F)(F)F)C2.
What is the InChIKey of trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is OKRRYUOBUAWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13-6-2-14(3-7(13)5-16-4-6)8(15)17-9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 254.21 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 71263353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).