2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C12H21F3N2O4 — CID 65265666

IUPAC2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)(NC(=O)NCCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C12H21F3N2O4/c1-10(2,8(18)19)11(3,4)17-9(20)16-5-6-21-7-12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyAUXUMVZLDJWYOL-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.75
Rot. Bonds7

About 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 65265666) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID65265666
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)(NC(=O)NCCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C12H21F3N2O4/c1-10(2,8(18)19)11(3,4)17-9(20)16-5-6-21-7-12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyAUXUMVZLDJWYOL-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.75
H-Bond Donors ≤ 53
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 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 65265666) is 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is CC(C)(NC(=O)NCCOCC(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is AUXUMVZLDJWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4/c1-10(2,8(18)19)11(3,4)17-9(20)16-5-6-21-7-12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 65265666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).