ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate

C13H19NO5 — CID 16764422

IUPACethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2(O)CCOC(C)(C)C2)on1
InChIInChI=1S/C13H19NO5/c1-4-17-11(15)9-7-10(19-14-9)13(16)5-6-18-12(2,3)8-13/h7,16H,4-6,8H2,1-3H3
InChIKeyXRIOGXWYZMZDQU-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.63
Rot. Bonds3

About ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate

ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate (PubChem CID 16764422) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate
PubChem CID16764422
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2(O)CCOC(C)(C)C2)on1
InChIInChI=1S/C13H19NO5/c1-4-17-11(15)9-7-10(19-14-9)13(16)5-6-18-12(2,3)8-13/h7,16H,4-6,8H2,1-3H3
InChIKeyXRIOGXWYZMZDQU-UHFFFAOYSA-N
XLogP1.63
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Oxan-4-yl)-1,2-oxazole-3-carboxylic acid
CID 105450482
Ethyl 5-(2-hydroxy-6-methylhept-5-en-2-yl)-1,2-oxazole-3-carboxylate
CID 16767214
Ethyl 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
CID 68016202
Ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
CID 89194244
5-(1-Hydroxycyclopentyl)-3-isoxazolecarboxylic acid
CID 16767303
Ethyl 5-(1-Hydroxyethyl)isoxazole-3-carboxylate
CID 12920231
Ethyl 5-(6-hydroxyhexyl)isoxazole-3-carboxylate
CID 15423146
Ethyl 5-(2-hydroxypropan-2-yl)isoxazole-3-carboxylate
CID 16764416
Ethyl 5-(1-acetyloxypropyl)-1,2-oxazole-3-carboxylate
CID 19038260
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid
CID 20662072
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-pentyl-1,2-oxazol-3-yl)hexanoic acid
CID 20662073
[3-(Oxan-2-yl)-1,2-oxazol-5-yl]methanol
CID 56615212

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate (CID 16764422) is ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C2(O)CCOC(C)(C)C2)on1.
What is the InChIKey of ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate?
The InChIKey is XRIOGXWYZMZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-17-11(15)9-7-10(19-14-9)13(16)5-6-18-12(2,3)8-13/h7,16H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate?
ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hydroxy-2,2-dimethyloxan-4-yl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16764422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).