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

C20H23F5N2O5 — CID 166466627

IUPAC(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC1CC1)[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/C20H23F5N2O5/c1-8(32-11-4-5-11)14(26-18(31)19(21,22)20(23,24)25)16(28)27-7-12-9-2-3-10(6-9)13(12)15(27)17(29)30/h2-3,8-15H,4-7H2,1H3,(H,26,31)(H,29,30)/t8-,9-,10+,12-,13+,14+,15+/m1/s1
InChIKeyGGRFHQWAXAKQKN-YSSGFTCESA-N
MW466.40 g/mol
LogP1.97
Rot. Bonds7

About (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466627) has the molecular formula C20H23F5N2O5 and a molecular weight of 466.40 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466627
Molecular FormulaC20H23F5N2O5
Molecular Weight466.40 g/mol
Exact Mass466.15
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC1CC1)[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/C20H23F5N2O5/c1-8(32-11-4-5-11)14(26-18(31)19(21,22)20(23,24)25)16(28)27-7-12-9-2-3-10(6-9)13(12)15(27)17(29)30/h2-3,8-15H,4-7H2,1H3,(H,26,31)(H,29,30)/t8-,9-,10+,12-,13+,14+,15+/m1/s1
InChIKeyGGRFHQWAXAKQKN-YSSGFTCESA-N
XLogP1.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466627) is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is C[C@@H](OC1CC1)[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,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is GGRFHQWAXAKQKN-YSSGFTCESA-N. The full InChI is InChI=1S/C20H23F5N2O5/c1-8(32-11-4-5-11)14(26-18(31)19(21,22)20(23,24)25)16(28)27-7-12-9-2-3-10(6-9)13(12)15(27)17(29)30/h2-3,8-15H,4-7H2,1H3,(H,26,31)(H,29,30)/t8-,9-,10+,12-,13+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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,3R)-3-cyclopropyloxy-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 466.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-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 166466627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).