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

C16H18F2N2O4 — CID 59723782

IUPACmethyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C16H18F2N2O4/c1-23-16(22)3-2-6-19-15(21)9-11-8-14(20-24-11)12-5-4-10(17)7-13(12)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,21)
InChIKeyJMSHGEAMHRKPDI-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.92
Rot. Bonds7

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

methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (PubChem CID 59723782) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
PubChem CID59723782
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C16H18F2N2O4/c1-23-16(22)3-2-6-19-15(21)9-11-8-14(20-24-11)12-5-4-10(17)7-13(12)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,21)
InChIKeyJMSHGEAMHRKPDI-UHFFFAOYSA-N
XLogP1.92
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (CID 59723782) is methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1CC(c2ccc(F)cc2F)=NO1.
What is the InChIKey of methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The InChIKey is JMSHGEAMHRKPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-23-16(22)3-2-6-19-15(21)9-11-8-14(20-24-11)12-5-4-10(17)7-13(12)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate has a molecular weight of 340.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 59723782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).