methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate

C15H21F2NO3 — CID 63269935

IUPACmethyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCOc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C15H21F2NO3/c1-4-8-18-15(2,14(19)20-3)7-9-21-13-10-11(16)5-6-12(13)17/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeySJGMGKCYGQLNNN-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate

methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate (PubChem CID 63269935) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
PubChem CID63269935
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Namemethyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCOc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C15H21F2NO3/c1-4-8-18-15(2,14(19)20-3)7-9-21-13-10-11(16)5-6-12(13)17/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeySJGMGKCYGQLNNN-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propylamino)pentanamide
CID 102983576
methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate
CID 102983783
4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 64854867
ethyl 2-amino-5-(2,5-difluorophenoxy)-2-methylpentanoate
CID 63269809
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
CID 63654688
methyl 3-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propylamino)propanoate
CID 107660489
4-(2,5-difluorophenoxy)-2-methyl-2-(methylamino)butan-1-ol
CID 64808680
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 102983965
2-(ethylamino)-6-(2-fluoro-5-methylphenoxy)-2-methylhexanoic acid
CID 64854490
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
2-amino-6-(2,5-difluorophenoxy)-2-methylhexanamide
CID 63269718
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate (CID 63269935) is methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate is CCCNC(C)(CCOc1cc(F)ccc1F)C(=O)OC.
What is the InChIKey of methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate?
The InChIKey is SJGMGKCYGQLNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-8-18-15(2,14(19)20-3)7-9-21-13-10-11(16)5-6-12(13)17/h5-6,10,18H,4,7-9H2,1-3H3.
What are the key properties of methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate?
methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate has a molecular weight of 301.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate is sourced from PubChem (CID 63269935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).