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

C16H20N2O5 — CID 135973046

IUPACmethyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H20N2O5/c1-22-16(21)3-2-8-17-15(20)10-13-9-14(18-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyJFUCXJLNYFIJKX-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.34
Rot. Bonds7

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

methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (PubChem CID 135973046) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
PubChem CID135973046
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIInChI=1S/C16H20N2O5/c1-22-16(21)3-2-8-17-15(20)10-13-9-14(18-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyJFUCXJLNYFIJKX-UHFFFAOYSA-N
XLogP1.34
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (CID 135973046) is methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1.
What is the InChIKey of methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The InChIKey is JFUCXJLNYFIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-22-16(21)3-2-8-17-15(20)10-13-9-14(18-23-13)11-4-6-12(19)7-5-11/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate has a molecular weight of 320.35 g/mol, XLogP of 1.34, 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-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 135973046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).