(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

C18H24F4N2O4 — CID 166466596

IUPAC(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C[C@@H]3F)[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H24F4N2O4/c1-17(2,3)13(23-16(28)18(20,21)22)14(25)24-6-9-8-4-7(5-10(8)19)11(9)12(24)15(26)27/h7-13H,4-6H2,1-3H3,(H,23,28)(H,26,27)/t7-,8-,9-,10+,11+,12+,13-/m1/s1
InChIKeyGBQMHYQGCKEYER-GWLHZYIFSA-N
MW408.39 g/mol
LogP1.99
Rot. Bonds3

About (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (PubChem CID 166466596) has the molecular formula C18H24F4N2O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
PubChem CID166466596
Molecular FormulaC18H24F4N2O4
Molecular Weight408.39 g/mol
Exact Mass408.17
IUPAC Name(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C[C@@H]3F)[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H24F4N2O4/c1-17(2,3)13(23-16(28)18(20,21)22)14(25)24-6-9-8-4-7(5-10(8)19)11(9)12(24)15(26)27/h7-13H,4-6H2,1-3H3,(H,23,28)(H,26,27)/t7-,8-,9-,10+,11+,12+,13-/m1/s1
InChIKeyGBQMHYQGCKEYER-GWLHZYIFSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (CID 166466596) is (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C[C@@H]3F)[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The InChIKey is GBQMHYQGCKEYER-GWLHZYIFSA-N. The full InChI is InChI=1S/C18H24F4N2O4/c1-17(2,3)13(23-16(28)18(20,21)22)14(25)24-6-9-8-4-7(5-10(8)19)11(9)12(24)15(26)27/h7-13H,4-6H2,1-3H3,(H,23,28)(H,26,27)/t7-,8-,9-,10+,11+,12+,13-/m1/s1.
What are the key properties of (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
(1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid has a molecular weight of 408.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,8S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid is sourced from PubChem (CID 166466596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).