N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide

C14H18F3NO4 — CID 58762776

IUPACN-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1CC(=O)OC(CCNC(=O)C(F)(F)F)(C2CCCC2)C1
InChIInChI=1S/C14H18F3NO4/c15-14(16,17)12(21)18-6-5-13(9-3-1-2-4-9)8-10(19)7-11(20)22-13/h9H,1-8H2,(H,18,21)
InChIKeyULIXCBWZLRQFML-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.89
Rot. Bonds4

About N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 58762776) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID58762776
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC NameN-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1CC(=O)OC(CCNC(=O)C(F)(F)F)(C2CCCC2)C1
InChIInChI=1S/C14H18F3NO4/c15-14(16,17)12(21)18-6-5-13(9-3-1-2-4-9)8-10(19)7-11(20)22-13/h9H,1-8H2,(H,18,21)
InChIKeyULIXCBWZLRQFML-UHFFFAOYSA-N
XLogP1.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide (CID 58762776) is N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide is O=C1CC(=O)OC(CCNC(=O)C(F)(F)F)(C2CCCC2)C1.
What is the InChIKey of N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is ULIXCBWZLRQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c15-14(16,17)12(21)18-6-5-13(9-3-1-2-4-9)8-10(19)7-11(20)22-13/h9H,1-8H2,(H,18,21).
What are the key properties of N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 321.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58762776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).