ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate

C16H24FNO3 — CID 107170470

IUPACethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOc1ccc(C)c(F)c1)NC(C)C
InChIInChI=1S/C16H24FNO3/c1-5-20-16(19)15(18-11(2)3)8-9-21-13-7-6-12(4)14(17)10-13/h6-7,10-11,15,18H,5,8-9H2,1-4H3
InChIKeyUMHRYUUEAUKYKC-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.83
Rot. Bonds8

About ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate

ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate (PubChem CID 107170470) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
PubChem CID107170470
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Nameethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOc1ccc(C)c(F)c1)NC(C)C
InChIInChI=1S/C16H24FNO3/c1-5-20-16(19)15(18-11(2)3)8-9-21-13-7-6-12(4)14(17)10-13/h6-7,10-11,15,18H,5,8-9H2,1-4H3
InChIKeyUMHRYUUEAUKYKC-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63035662
4-(3-fluoro-4-methylphenoxy)-2-(methylamino)butanamide
CID 107170389
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
ethyl 2-(cyclopropylamino)-3-(3-fluoro-4-methylphenoxy)propanoate
CID 107170380
ethyl 4-(2-methoxyphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039911
methyl 3-(3-fluoro-4-methylphenoxy)-2-(propylamino)propanoate
CID 107170379
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
ethyl 3-(2,6-difluorophenoxy)-2-(propan-2-ylamino)propanoate
CID 81267797
ethyl 3-(3-ethoxyphenoxy)-2-(propan-2-ylamino)propanoate
CID 62335987
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
2-(ethylamino)-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107170360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate (CID 107170470) is ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCOc1ccc(C)c(F)c1)NC(C)C.
What is the InChIKey of ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate?
The InChIKey is UMHRYUUEAUKYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-5-20-16(19)15(18-11(2)3)8-9-21-13-7-6-12(4)14(17)10-13/h6-7,10-11,15,18H,5,8-9H2,1-4H3.
What are the key properties of ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate?
ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate has a molecular weight of 297.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 107170470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).