(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H13F3N2O5 — CID 67769323

IUPAC(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N2O3.C2HF3O2/c1-2-5-6-3-4-12-7-8(6)13(10(7)14)9(5)11(15)16;3-2(4,5)1(6)7/h2,6-8,12H,1,3-4H2,(H,15,16);(H,6,7)/t6?,7-,8+;/m0./s1
InChIKeyKKTKFLJDZVKJPV-UJXVHCJJSA-N
MW334.25 g/mol
LogP0.35
Rot. Bonds2

About (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67769323) has the molecular formula C13H13F3N2O5 and a molecular weight of 334.25 g/mol. Its IUPAC name is (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67769323
Molecular FormulaC13H13F3N2O5
Molecular Weight334.25 g/mol
Exact Mass334.08
IUPAC Name(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N2O3.C2HF3O2/c1-2-5-6-3-4-12-7-8(6)13(10(7)14)9(5)11(15)16;3-2(4,5)1(6)7/h2,6-8,12H,1,3-4H2,(H,15,16);(H,6,7)/t6?,7-,8+;/m0./s1
InChIKeyKKTKFLJDZVKJPV-UJXVHCJJSA-N
XLogP0.35
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67769323) is (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is C=CC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KKTKFLJDZVKJPV-UJXVHCJJSA-N. The full InChI is InChI=1S/C11H12N2O3.C2HF3O2/c1-2-5-6-3-4-12-7-8(6)13(10(7)14)9(5)11(15)16;3-2(4,5)1(6)7/h2,6-8,12H,1,3-4H2,(H,15,16);(H,6,7)/t6?,7-,8+;/m0./s1.
What are the key properties of (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 334.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-ethenyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67769323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).