methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate

C15H17ClFNO5 — CID 155744280

IUPACmethyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
SMILESCCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C15H17ClFNO5/c1-4-21-13-7-22-18-14(13)9-5-10(16)11(17)6-12(9)23-8(2)15(19)20-3/h5-6,8,13H,4,7H2,1-3H3/t8-,13?/m0/s1
InChIKeyJJKUILZIJHTKIE-OADYLZGLSA-N
MW345.75 g/mol
LogP2.56
Rot. Bonds6

About methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate

methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate (PubChem CID 155744280) has the molecular formula C15H17ClFNO5 and a molecular weight of 345.75 g/mol. Its IUPAC name is methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
PubChem CID155744280
Molecular FormulaC15H17ClFNO5
Molecular Weight345.75 g/mol
Exact Mass345.08
IUPAC Namemethyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
SMILESCCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C15H17ClFNO5/c1-4-21-13-7-22-18-14(13)9-5-10(16)11(17)6-12(9)23-8(2)15(19)20-3/h5-6,8,13H,4,7H2,1-3H3/t8-,13?/m0/s1
InChIKeyJJKUILZIJHTKIE-OADYLZGLSA-N
XLogP2.56
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate with MolForge

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Related Compounds

2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
CID 155413638
tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 175201392
tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 155744272
(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
CID 155414370
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 155744337
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
CID 175206538
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
CID 175212739
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 155744285
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 175212717
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
CID 155428689

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate (CID 155744280) is methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate is CCOC1CON=C1c1cc(Cl)c(F)cc1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate?
The InChIKey is JJKUILZIJHTKIE-OADYLZGLSA-N. The full InChI is InChI=1S/C15H17ClFNO5/c1-4-21-13-7-22-18-14(13)9-5-10(16)11(17)6-12(9)23-8(2)15(19)20-3/h5-6,8,13H,4,7H2,1-3H3/t8-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate?
methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate has a molecular weight of 345.75 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate is sourced from PubChem (CID 155744280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).