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

C8H11F3N2O3 — CID 71265113

IUPACtrifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC(F)(F)F)N1CC2COCC(C1)N2
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)16-7(14)13-1-5-3-15-4-6(2-13)12-5/h5-6,12H,1-4H2
InChIKeyHHOOZNNATVUBDF-UHFFFAOYSA-N
MW240.18 g/mol
LogP0.32
Rot. Bonds

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

trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 71265113) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID71265113
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Nametrifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC(F)(F)F)N1CC2COCC(C1)N2
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)16-7(14)13-1-5-3-15-4-6(2-13)12-5/h5-6,12H,1-4H2
InChIKeyHHOOZNNATVUBDF-UHFFFAOYSA-N
XLogP0.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263353
7-(2,2-Difluoroethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 117697586
1,1-Difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 118500407
trifluoromethyl N-ethyl-N-(morpholin-3-ylmethyl)carbamate
CID 123720044
4,4,4-Trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269970
Trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 131966502
[2-[(2,2,2-Trifluoroethylamino)methyl]piperidin-1-yl]methyl morpholine-4-carboxylate
CID 141217776
(2R,5S)-5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 169722795
(2R,5S)-5-[[3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 169742601
2,2,2-Trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)ethanone
CID 172264558
2-Methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175915876
5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 175915900

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 71265113) is trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is O=C(OC(F)(F)F)N1CC2COCC(C1)N2.
What is the InChIKey of trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is HHOOZNNATVUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c9-8(10,11)16-7(14)13-1-5-3-15-4-6(2-13)12-5/h5-6,12H,1-4H2.
What are the key properties of trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 240.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 71265113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).