6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid

C24H32F3NO5 — CID 68866329

IUPAC6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31NO3.C2HF3O2/c1-21(2,15-23)18-9-5-6-16(12-18)10-11-22(17-7-3-4-8-17)14-19(24)13-20(25)26-22;3-2(4,5)1(6)7/h5-6,9,12,17H,3-4,7-8,10-11,13-15,23H2,1-2H3;(H,6,7)
InChIKeyFPNDXJVZFXSZAQ-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.32
Rot. Bonds6

About 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid

6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 68866329) has the molecular formula C24H32F3NO5 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID68866329
Molecular FormulaC24H32F3NO5
Molecular Weight471.52 g/mol
Exact Mass471.22
IUPAC Name6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31NO3.C2HF3O2/c1-21(2,15-23)18-9-5-6-16(12-18)10-11-22(17-7-3-4-8-17)14-19(24)13-20(25)26-22;3-2(4,5)1(6)7/h5-6,9,12,17H,3-4,7-8,10-11,13-15,23H2,1-2H3;(H,6,7)
InChIKeyFPNDXJVZFXSZAQ-UHFFFAOYSA-N
XLogP4.32
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid (CID 68866329) is 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid is CC(C)(CN)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FPNDXJVZFXSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.C2HF3O2/c1-21(2,15-23)18-9-5-6-16(12-18)10-11-22(17-7-3-4-8-17)14-19(24)13-20(25)26-22;3-2(4,5)1(6)7/h5-6,9,12,17H,3-4,7-8,10-11,13-15,23H2,1-2H3;(H,6,7).
What are the key properties of 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid?
6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68866329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).