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

C8H12F3N3O3 — CID 131966502

IUPACtrifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESNN1C2COCC1CN(C(=O)OC(F)(F)F)C2
InChIInChI=1S/C8H12F3N3O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4,12H2
InChIKeyPRVOXQBJQZLMMW-UHFFFAOYSA-N
MW255.20 g/mol
LogP-0.10
Rot. Bonds

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

trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 131966502) has the molecular formula C8H12F3N3O3 and a molecular weight of 255.20 g/mol. Its IUPAC name is trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID131966502
Molecular FormulaC8H12F3N3O3
Molecular Weight255.20 g/mol
Exact Mass255.08
IUPAC Nametrifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESNN1C2COCC1CN(C(=O)OC(F)(F)F)C2
InChIInChI=1S/C8H12F3N3O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4,12H2
InChIKeyPRVOXQBJQZLMMW-UHFFFAOYSA-N
XLogP-0.10
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 131966502) is trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is NN1C2COCC1CN(C(=O)OC(F)(F)F)C2.
What is the InChIKey of trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is PRVOXQBJQZLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4,12H2.
What are the key properties of trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 255.20 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 9-amino-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 131966502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).