ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate

C18H21BrFNO5 — CID 155744337

IUPACethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
SMILESCCOC(=O)[C@@H](Oc1cc(F)c(Br)cc1C1=NOCC1OCC)C1CC1
InChIInChI=1S/C18H21BrFNO5/c1-3-23-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(10-5-6-10)18(22)24-4-2/h7-8,10,15,17H,3-6,9H2,1-2H3/t15?,17-/m0/s1
InChIKeyFNANGBLHGRBYJO-LWKPJOBUSA-N
MW430.27 g/mol
LogP3.45
Rot. Bonds8

About ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate

ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate (PubChem CID 155744337) has the molecular formula C18H21BrFNO5 and a molecular weight of 430.27 g/mol. Its IUPAC name is ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
PubChem CID155744337
Molecular FormulaC18H21BrFNO5
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Nameethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
SMILESCCOC(=O)[C@@H](Oc1cc(F)c(Br)cc1C1=NOCC1OCC)C1CC1
InChIInChI=1S/C18H21BrFNO5/c1-3-23-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(10-5-6-10)18(22)24-4-2/h7-8,10,15,17H,3-6,9H2,1-2H3/t15?,17-/m0/s1
InChIKeyFNANGBLHGRBYJO-LWKPJOBUSA-N
XLogP3.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The IUPAC name of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate (CID 155744337) is ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate.
What is the SMILES notation for ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The canonical SMILES for ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate is CCOC(=O)[C@@H](Oc1cc(F)c(Br)cc1C1=NOCC1OCC)C1CC1.
What is the InChIKey of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The InChIKey is FNANGBLHGRBYJO-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H21BrFNO5/c1-3-23-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(10-5-6-10)18(22)24-4-2/h7-8,10,15,17H,3-6,9H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate has a molecular weight of 430.27 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate is sourced from PubChem (CID 155744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).