methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate

C16H19FN2O5 — CID 135973070

IUPACmethyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2F)=NO1
InChIInChI=1S/C16H19FN2O5/c1-23-16(22)3-2-6-18-15(21)9-11-8-14(19-24-11)12-5-4-10(20)7-13(12)17/h4-5,7,11,20H,2-3,6,8-9H2,1H3,(H,18,21)
InChIKeyXLQQLEBFRDBEPG-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.48
Rot. Bonds7

About methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate

methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (PubChem CID 135973070) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
PubChem CID135973070
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2F)=NO1
InChIInChI=1S/C16H19FN2O5/c1-23-16(22)3-2-6-18-15(21)9-11-8-14(19-24-11)12-5-4-10(20)7-13(12)17/h4-5,7,11,20H,2-3,6,8-9H2,1H3,(H,18,21)
InChIKeyXLQQLEBFRDBEPG-UHFFFAOYSA-N
XLogP1.48
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

Tert-butyl 4-(2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetamido)butylcarbamate
CID 136043745
N-cyclohexyl-2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetamide
CID 135973104
N-(4-aminobutyl)-2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetamide
CID 136043748
Butanoic acid, 4-((4-(((5-fluoro-2-hydroxyphenyl)phenylmethylene)amino)-1-oxobutyl)amino)-, ethyl ester
CID 3046777
N-((3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)pivalamide
CID 135965914
2,2,2-trifluoro-N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)acetamide
CID 135966020
N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)pivalamide
CID 135966062
N-(2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)-3-methylbutanamide
CID 136123461
N-((3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)-3-methylbutanamide
CID 136123462
Methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
CID 59723750
Methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
CID 59723782
4-[[2-[3-(2,4-Difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoic acid
CID 68305920

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (CID 135973070) is methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2F)=NO1.
What is the InChIKey of methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The InChIKey is XLQQLEBFRDBEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-23-16(22)3-2-6-18-15(21)9-11-8-14(19-24-11)12-5-4-10(20)7-13(12)17/h4-5,7,11,20H,2-3,6,8-9H2,1H3,(H,18,21).
What are the key properties of methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate has a molecular weight of 338.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 135973070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).