3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C9H11F3N2O3 — CID 87741043

IUPAC3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)13-3-5-1-2-6(4-13)14(5)8(16)17/h5-6H,1-4H2,(H,16,17)
InChIKeyBPMZSAXCUXPLGP-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.90
Rot. Bonds

About 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 87741043) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID87741043
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)13-3-5-1-2-6(4-13)14(5)8(16)17/h5-6H,1-4H2,(H,16,17)
InChIKeyBPMZSAXCUXPLGP-UHFFFAOYSA-N
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 87741043) is 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is BPMZSAXCUXPLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)13-3-5-1-2-6(4-13)14(5)8(16)17/h5-6H,1-4H2,(H,16,17).
What are the key properties of 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 87741043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).