(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C15H16F3N3O6 — CID 67769348

IUPAC(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(COC(=O)NCC(F)(F)F)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C15H16F3N3O6/c1-6(22)20-3-7-2-8(4-27-14(26)19-5-15(16,17)18)10(13(24)25)21-9(7)11(20)12(21)23/h7,9,11H,2-5H2,1H3,(H,19,26)(H,24,25)/t7-,9-,11+/m1/s1
InChIKeyNXYPYYNPJAWPLE-ZOFUNIGCSA-N
MW391.30 g/mol
LogP0.08
Rot. Bonds4

About (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769348) has the molecular formula C15H16F3N3O6 and a molecular weight of 391.30 g/mol. Its IUPAC name is (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769348
Molecular FormulaC15H16F3N3O6
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Name(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(COC(=O)NCC(F)(F)F)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C15H16F3N3O6/c1-6(22)20-3-7-2-8(4-27-14(26)19-5-15(16,17)18)10(13(24)25)21-9(7)11(20)12(21)23/h7,9,11H,2-5H2,1H3,(H,19,26)(H,24,25)/t7-,9-,11+/m1/s1
InChIKeyNXYPYYNPJAWPLE-ZOFUNIGCSA-N
XLogP0.08
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769348) is (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(COC(=O)NCC(F)(F)F)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.
What is the InChIKey of (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is NXYPYYNPJAWPLE-ZOFUNIGCSA-N. The full InChI is InChI=1S/C15H16F3N3O6/c1-6(22)20-3-7-2-8(4-27-14(26)19-5-15(16,17)18)10(13(24)25)21-9(7)11(20)12(21)23/h7,9,11H,2-5H2,1H3,(H,19,26)(H,24,25)/t7-,9-,11+/m1/s1.
What are the key properties of (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-4-acetyl-2-oxo-8-(2,2,2-trifluoroethylcarbamoyloxymethyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).