4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C13H20F3NO4 — CID 114511832

IUPAC4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-2-8-5-9(10(6-8)12(19)20)11(18)17-3-4-21-7-13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyZDLTYSPQISIVOS-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.82
Rot. Bonds7

About 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid

4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114511832) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114511832
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-2-8-5-9(10(6-8)12(19)20)11(18)17-3-4-21-7-13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyZDLTYSPQISIVOS-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114511832) is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZDLTYSPQISIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-2-8-5-9(10(6-8)12(19)20)11(18)17-3-4-21-7-13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114511832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).