methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate

C11H17F4NO3 — CID 103733048

IUPACmethyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C11H17F4NO3/c1-7(2)6-16(5-4-8(17)19-3)10(18)11(14,15)9(12)13/h7,9H,4-6H2,1-3H3
InChIKeyJMDBHCYMPLJXER-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.93
Rot. Bonds7

About methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate

methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate (PubChem CID 103733048) has the molecular formula C11H17F4NO3 and a molecular weight of 287.25 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
PubChem CID103733048
Molecular FormulaC11H17F4NO3
Molecular Weight287.25 g/mol
Exact Mass287.11
IUPAC Namemethyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C11H17F4NO3/c1-7(2)6-16(5-4-8(17)19-3)10(18)11(14,15)9(12)13/h7,9H,4-6H2,1-3H3
InChIKeyJMDBHCYMPLJXER-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587829
AC1Lbrqn
CID 587864
Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
Methyl 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 13948151
beta-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22216834
Methyl 3-(2,2,2-Trifluoro-N-methylacetamido)propanoate
CID 61587355
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
Methyl 3-[ethyl-(2-fluoroacetyl)amino]propanoate
CID 88918928
2,2-Dimethyl-3-[methyl-(2,2,2-trifluoroacetyl)amino]propionic acid ethyl ester
CID 90176642
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
Methyl 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 55008247
Methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 55028968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate (CID 103733048) is methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)C(F)(F)C(F)F.
What is the InChIKey of methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate?
The InChIKey is JMDBHCYMPLJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F4NO3/c1-7(2)6-16(5-4-8(17)19-3)10(18)11(14,15)9(12)13/h7,9H,4-6H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate?
methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate has a molecular weight of 287.25 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate is sourced from PubChem (CID 103733048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).