methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate

C12H20F3NO3 — CID 112752243

IUPACmethyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCCN(CC(=O)C(C)(C)C(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-16(8-12(13,14)15)7-9(17)11(2,3)10(18)19-4/h5-8H2,1-4H3
InChIKeyAQJPNJNUEMQMLZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.03
Rot. Bonds7

About methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate

methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 112752243) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID112752243
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namemethyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCCN(CC(=O)C(C)(C)C(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-16(8-12(13,14)15)7-9(17)11(2,3)10(18)19-4/h5-8H2,1-4H3
InChIKeyAQJPNJNUEMQMLZ-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate (CID 112752243) is methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate is CCCN(CC(=O)C(C)(C)C(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is AQJPNJNUEMQMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-16(8-12(13,14)15)7-9(17)11(2,3)10(18)19-4/h5-8H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 112752243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).