tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate

C20H22F3NO5 — CID 91345671

IUPACtert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O
InChIInChI=1S/C20H22F3NO5/c1-18(2,3)29-13(25)9-24-17(28)14-15(26)11-7-6-10(20(21,22)23)8-12(11)19(4,5)16(14)27/h6-8,14H,9H2,1-5H3,(H,24,28)
InChIKeyNNGBTACRDQRAQE-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate

tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate (PubChem CID 91345671) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
PubChem CID91345671
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Nametert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O
InChIInChI=1S/C20H22F3NO5/c1-18(2,3)29-13(25)9-24-17(28)14-15(26)11-7-6-10(20(21,22)23)8-12(11)19(4,5)16(14)27/h6-8,14H,9H2,1-5H3,(H,24,28)
InChIKeyNNGBTACRDQRAQE-UHFFFAOYSA-N
XLogP2.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate (CID 91345671) is tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O.
What is the InChIKey of tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate?
The InChIKey is NNGBTACRDQRAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-18(2,3)29-13(25)9-24-17(28)14-15(26)11-7-6-10(20(21,22)23)8-12(11)19(4,5)16(14)27/h6-8,14H,9H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate?
tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate has a molecular weight of 413.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 91345671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).