methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate

C17H20F2N2O5 — CID 59723750

IUPACmethyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2c(F)cc(F)cc2OC)=NO1
InChIInChI=1S/C17H20F2N2O5/c1-24-14-7-10(18)6-12(19)17(14)13-8-11(26-21-13)9-15(22)20-5-3-4-16(23)25-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyNEIYBSAZAOVWCB-UHFFFAOYSA-N
MW370.35 g/mol
LogP1.93
Rot. Bonds8

About methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate

methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (PubChem CID 59723750) has the molecular formula C17H20F2N2O5 and a molecular weight of 370.35 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
PubChem CID59723750
Molecular FormulaC17H20F2N2O5
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Namemethyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CC(c2c(F)cc(F)cc2OC)=NO1
InChIInChI=1S/C17H20F2N2O5/c1-24-14-7-10(18)6-12(19)17(14)13-8-11(26-21-13)9-15(22)20-5-3-4-16(23)25-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyNEIYBSAZAOVWCB-UHFFFAOYSA-N
XLogP1.93
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate (CID 59723750) is methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1CC(c2c(F)cc(F)cc2OC)=NO1.
What is the InChIKey of methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
The InChIKey is NEIYBSAZAOVWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O5/c1-24-14-7-10(18)6-12(19)17(14)13-8-11(26-21-13)9-15(22)20-5-3-4-16(23)25-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate has a molecular weight of 370.35 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2,4-difluoro-6-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 59723750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).