methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate

C14H19F2NO3 — CID 79892167

IUPACmethyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-8(2)4-12(14(19)20-3)17-7-9-5-10(15)13(18)11(16)6-9/h5-6,8,12,17-18H,4,7H2,1-3H3
InChIKeyHSUKHOHLIGCXRK-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate

methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate (PubChem CID 79892167) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
PubChem CID79892167
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-8(2)4-12(14(19)20-3)17-7-9-5-10(15)13(18)11(16)6-9/h5-6,8,12,17-18H,4,7H2,1-3H3
InChIKeyHSUKHOHLIGCXRK-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate (CID 79892167) is methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate?
The InChIKey is HSUKHOHLIGCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-8(2)4-12(14(19)20-3)17-7-9-5-10(15)13(18)11(16)6-9/h5-6,8,12,17-18H,4,7H2,1-3H3.
What are the key properties of methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate has a molecular weight of 287.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 79892167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).