(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

C19H23F5N2O4 — CID 166466573

IUPAC(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H23F5N2O4/c1-17(2,3)13(25-16(30)18(20,21)19(22,23)24)14(27)26-7-10-8-4-5-9(6-8)11(10)12(26)15(28)29/h4-5,8-13H,6-7H2,1-3H3,(H,25,30)(H,28,29)/t8-,9+,10-,11+,12+,13-/m1/s1
InChIKeyKIYURMFAHGBOPZ-NMIFLECGSA-N
MW438.39 g/mol
LogP2.45
Rot. Bonds4

About (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466573) has the molecular formula C19H23F5N2O4 and a molecular weight of 438.39 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466573
Molecular FormulaC19H23F5N2O4
Molecular Weight438.39 g/mol
Exact Mass438.16
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H23F5N2O4/c1-17(2,3)13(25-16(30)18(20,21)19(22,23)24)14(27)26-7-10-8-4-5-9(6-8)11(10)12(26)15(28)29/h4-5,8-13H,6-7H2,1-3H3,(H,25,30)(H,28,29)/t8-,9+,10-,11+,12+,13-/m1/s1
InChIKeyKIYURMFAHGBOPZ-NMIFLECGSA-N
XLogP2.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466573) is (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is KIYURMFAHGBOPZ-NMIFLECGSA-N. The full InChI is InChI=1S/C19H23F5N2O4/c1-17(2,3)13(25-16(30)18(20,21)19(22,23)24)14(27)26-7-10-8-4-5-9(6-8)11(10)12(26)15(28)29/h4-5,8-13H,6-7H2,1-3H3,(H,25,30)(H,28,29)/t8-,9+,10-,11+,12+,13-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 438.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).