(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

C20H25F3N2O4 — CID 166466600

IUPAC(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)O
InChIInChI=1S/C20H25F3N2O4/c1-19(2,3)15(24-18(29)20(21,22)23)16(26)25-7-12-8-4-5-9(11-6-10(8)11)13(12)14(25)17(27)28/h4-5,8-15H,6-7H2,1-3H3,(H,24,29)(H,27,28)/t8-,9+,10+,11-,12-,13+,14?,15-/m1/s1
InChIKeyXUZDYCJQFSMWFU-HRLJIJGZSA-N
MW414.42 g/mol
LogP2.06
Rot. Bonds3

About (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

(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 (PubChem CID 166466600) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166466600
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name(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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)O
InChIInChI=1S/C20H25F3N2O4/c1-19(2,3)15(24-18(29)20(21,22)23)16(26)25-7-12-8-4-5-9(11-6-10(8)11)13(12)14(25)17(27)28/h4-5,8-15H,6-7H2,1-3H3,(H,24,29)(H,27,28)/t8-,9+,10+,11-,12-,13+,14?,15-/m1/s1
InChIKeyXUZDYCJQFSMWFU-HRLJIJGZSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(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)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466463
(1S,2S,3S,6R,7R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 171579210
(1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466508
N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 171608728
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1C(=O)O.
What is the InChIKey of (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?
The InChIKey is XUZDYCJQFSMWFU-HRLJIJGZSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-19(2,3)15(24-18(29)20(21,22)23)16(26)25-7-12-8-4-5-9(11-6-10(8)11)13(12)14(25)17(27)28/h4-5,8-15H,6-7H2,1-3H3,(H,24,29)(H,27,28)/t8-,9+,10+,11-,12-,13+,14?,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166466600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).