methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate

C11H21F2NO3 — CID 82006721

IUPACmethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCOCC(F)F)NC(C)C
InChIInChI=1S/C11H21F2NO3/c1-8(2)14-11(3,10(15)16-4)5-6-17-7-9(12)13/h8-9,14H,5-7H2,1-4H3
InChIKeyXTRVUBNJXFEULH-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.59
Rot. Bonds8

About methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate

methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 82006721) has the molecular formula C11H21F2NO3 and a molecular weight of 253.29 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID82006721
Molecular FormulaC11H21F2NO3
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCOCC(F)F)NC(C)C
InChIInChI=1S/C11H21F2NO3/c1-8(2)14-11(3,10(15)16-4)5-6-17-7-9(12)13/h8-9,14H,5-7H2,1-4H3
InChIKeyXTRVUBNJXFEULH-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Valine, N-(trifluoroacetyl)-, butyl ester
CID 13783313
Methyl 2-(oxetan-3-yl)-2-((2,2,2-trifluoroethyl)amino)acetate
CID 137943345
N-Trifluoroacetyl-n-butyl ester of valine
CID 519002
Methyl 3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 61325175
Methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
CID 87269651
Ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
CID 87277308
Bis(2,2-difluoroethyl) 2-(methylamino)butanedioate
CID 89141519
methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 90433862
[2-Methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748
Ethyl 4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 166516966
ethyl (3R)-3-fluoro-2-methyl-2-(methylamino)butanoate
CID 173879310
Methyl 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoate
CID 43452296

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate (CID 82006721) is methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate is COC(=O)C(C)(CCOCC(F)F)NC(C)C.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is XTRVUBNJXFEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO3/c1-8(2)14-11(3,10(15)16-4)5-6-17-7-9(12)13/h8-9,14H,5-7H2,1-4H3.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate has a molecular weight of 253.29 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 82006721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).