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

C19H24BrNO5 — CID 155744285

IUPACethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
SMILESCCOC(=O)[C@H](CC1CC1)Oc1ccc(Br)cc1C1=NOCC1OCC
InChIInChI=1S/C19H24BrNO5/c1-3-23-17-11-25-21-18(17)14-10-13(20)7-8-15(14)26-16(9-12-5-6-12)19(22)24-4-2/h7-8,10,12,16-17H,3-6,9,11H2,1-2H3/t16-,17?/m0/s1
InChIKeyVGOGUKISXZDYHT-BHWOMJMDSA-N
MW426.31 g/mol
LogP3.70
Rot. Bonds9

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

ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate (PubChem CID 155744285) has the molecular formula C19H24BrNO5 and a molecular weight of 426.31 g/mol. Its IUPAC name is ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
PubChem CID155744285
Molecular FormulaC19H24BrNO5
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Nameethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
SMILESCCOC(=O)[C@H](CC1CC1)Oc1ccc(Br)cc1C1=NOCC1OCC
InChIInChI=1S/C19H24BrNO5/c1-3-23-17-11-25-21-18(17)14-10-13(20)7-8-15(14)26-16(9-12-5-6-12)19(22)24-4-2/h7-8,10,12,16-17H,3-6,9,11H2,1-2H3/t16-,17?/m0/s1
InChIKeyVGOGUKISXZDYHT-BHWOMJMDSA-N
XLogP3.70
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.70
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)phenoxy]-3-cyclopropylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 175212717
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
CID 155413778
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)-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-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
CID 155744280
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 3-cyclopropyl-2-(3-methoxyphenoxy)propanoate
CID 142960753
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549

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)phenoxy]-3-cyclopropylpropanoate?
The IUPAC name of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate (CID 155744285) is ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
The canonical SMILES for ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate is CCOC(=O)[C@H](CC1CC1)Oc1ccc(Br)cc1C1=NOCC1OCC.
What is the InChIKey of ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
The InChIKey is VGOGUKISXZDYHT-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H24BrNO5/c1-3-23-17-11-25-21-18(17)14-10-13(20)7-8-15(14)26-16(9-12-5-6-12)19(22)24-4-2/h7-8,10,12,16-17H,3-6,9,11H2,1-2H3/t16-,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)phenoxy]-3-cyclopropylpropanoate?
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate has a molecular weight of 426.31 g/mol, XLogP of 3.70, 9 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)phenoxy]-3-cyclopropylpropanoate is sourced from PubChem (CID 155744285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).