ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

C20H25NO6S — CID 118469206

IUPACethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCC#CCOc1ccc(C2=NOC(CC(C)(C(=O)OCC)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C20H25NO6S/c1-5-7-12-26-16-10-8-15(9-11-16)18-13-17(27-21-18)14-20(3,28(4,23)24)19(22)25-6-2/h8-11,17H,6,12-14H2,1-4H3
InChIKeyFQDVREKBJCJRAF-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.34
Rot. Bonds8

About ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 118469206) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID118469206
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Nameethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCC#CCOc1ccc(C2=NOC(CC(C)(C(=O)OCC)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C20H25NO6S/c1-5-7-12-26-16-10-8-15(9-11-16)18-13-17(27-21-18)14-20(3,28(4,23)24)19(22)25-6-2/h8-11,17H,6,12-14H2,1-4H3
InChIKeyFQDVREKBJCJRAF-UHFFFAOYSA-N
XLogP2.34
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118478511
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478481
3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 158550941
3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 160752306
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 123238530
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
(2R)-3-[(5R)-3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469146
benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 140770184
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 118469206) is ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is CC#CCOc1ccc(C2=NOC(CC(C)(C(=O)OCC)S(C)(=O)=O)C2)cc1.
What is the InChIKey of ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is FQDVREKBJCJRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-5-7-12-26-16-10-8-15(9-11-16)18-13-17(27-21-18)14-20(3,28(4,23)24)19(22)25-6-2/h8-11,17H,6,12-14H2,1-4H3.
What are the key properties of ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 407.49 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 118469206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).