(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid

C15H21F3N2O4 — CID 10871812

IUPAC(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid
SMILESCC(C)(NC(=O)C(F)(F)F)C(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)O
InChIInChI=1S/C15H21F3N2O4/c1-14(2,20-13(24)15(16,17)18)12(23)19-10-8-6-4-3-5-7-9(10)11(21)22/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/b4-3-/t9-,10+/m0/s1
InChIKeyGJNRIULWZQEUFX-RWCMCFKCSA-N
MW350.34 g/mol
LogP1.76
Rot. Bonds4

About (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid

(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid (PubChem CID 10871812) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid
PubChem CID10871812
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid
SMILESCC(C)(NC(=O)C(F)(F)F)C(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)O
InChIInChI=1S/C15H21F3N2O4/c1-14(2,20-13(24)15(16,17)18)12(23)19-10-8-6-4-3-5-7-9(10)11(21)22/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/b4-3-/t9-,10+/m0/s1
InChIKeyGJNRIULWZQEUFX-RWCMCFKCSA-N
XLogP1.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid (CID 10871812) is (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid is CC(C)(NC(=O)C(F)(F)F)C(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid?
The InChIKey is GJNRIULWZQEUFX-RWCMCFKCSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c1-14(2,20-13(24)15(16,17)18)12(23)19-10-8-6-4-3-5-7-9(10)11(21)22/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/b4-3-/t9-,10+/m0/s1.
What are the key properties of (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid?
(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 10871812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).