(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

C19H24F6N2O4 — CID 166466319

IUPAC(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-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]3C[C@@H]([C@@H]2[C@H]1C(=O)O)[C@H](F)C3
InChIInChI=1S/C19H24F6N2O4/c1-17(2,3)13(26-16(31)18(21,22)19(23,24)25)14(28)27-6-9-7-4-8(10(20)5-7)11(9)12(27)15(29)30/h7-13H,4-6H2,1-3H3,(H,26,31)(H,29,30)/t7-,8+,9+,10+,11-,12-,13+/m0/s1
InChIKeyXSNZQMKCEWUTLV-PRIZBSBVSA-N
MW458.40 g/mol
LogP2.62
Rot. Bonds4

About (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid

(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (PubChem CID 166466319) has the molecular formula C19H24F6N2O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
PubChem CID166466319
Molecular FormulaC19H24F6N2O4
Molecular Weight458.40 g/mol
Exact Mass458.16
IUPAC Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-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]3C[C@@H]([C@@H]2[C@H]1C(=O)O)[C@H](F)C3
InChIInChI=1S/C19H24F6N2O4/c1-17(2,3)13(26-16(31)18(21,22)19(23,24)25)14(28)27-6-9-7-4-8(10(20)5-7)11(9)12(27)15(29)30/h7-13H,4-6H2,1-3H3,(H,26,31)(H,29,30)/t7-,8+,9+,10+,11-,12-,13+/m0/s1
InChIKeyXSNZQMKCEWUTLV-PRIZBSBVSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid with MolForge

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Related Compounds

(1S,2S,6R,7R,8R,10S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxylic acid
CID 166466600
N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 171608772
[1-[(1S,2R,3S,6R,7S,9R)-3-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 174207464
(1S,2S,3S,6R,7R,8R,10S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxylic acid
CID 167425087
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
methyl N-[(2S)-1-[(1S,2R,3S,6R,7S,9R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170671890
propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 171608668
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 175840821
(1R,2S,3S,6R,7S)-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,6-dimethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 167425123
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The IUPAC name of (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid (CID 166466319) is (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The canonical SMILES for (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-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]3C[C@@H]([C@@H]2[C@H]1C(=O)O)[C@H](F)C3.
What is the InChIKey of (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
The InChIKey is XSNZQMKCEWUTLV-PRIZBSBVSA-N. The full InChI is InChI=1S/C19H24F6N2O4/c1-17(2,3)13(26-16(31)18(21,22)19(23,24)25)14(28)27-6-9-7-4-8(10(20)5-7)11(9)12(27)15(29)30/h7-13H,4-6H2,1-3H3,(H,26,31)(H,29,30)/t7-,8+,9+,10+,11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid?
(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid has a molecular weight of 458.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid is sourced from PubChem (CID 166466319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).