ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate

C16H25NO5 — CID 118511164

IUPACethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@H]2C[C@H](O)C[C@@H](C(C)(C)C)O2)c1C
InChIInChI=1S/C16H25NO5/c1-6-20-15(19)13-9(2)14(22-17-13)11-7-10(18)8-12(21-11)16(3,4)5/h10-12,18H,6-8H2,1-5H3/t10-,11+,12-/m0/s1
InChIKeyMZXIUQAMOZRVJZ-TUAOUCFPSA-N
MW311.38 g/mol
LogP2.79
Rot. Bonds3

About ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate

ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate (PubChem CID 118511164) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
PubChem CID118511164
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nameethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@H]2C[C@H](O)C[C@@H](C(C)(C)C)O2)c1C
InChIInChI=1S/C16H25NO5/c1-6-20-15(19)13-9(2)14(22-17-13)11-7-10(18)8-12(21-11)16(3,4)5/h10-12,18H,6-8H2,1-5H3/t10-,11+,12-/m0/s1
InChIKeyMZXIUQAMOZRVJZ-TUAOUCFPSA-N
XLogP2.79
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
CID 118511087
ethyl 5-(6-tert-butyl-4-methoxyoxan-2-yl)-4-methyl-1,2-oxazole-3-carboxylate
CID 123773826
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
ethyl 5-amino-4-methyl-1,2-oxazole-3-carboxylate
CID 68805787
ethyl 5-amino-4-tert-butyl-1,2-oxazole-3-carboxylate
CID 105465922
ethyl 5-ethenyl-4-methyl-1,2-oxazole-3-carboxylate
CID 118511048
5-[(2R,4R,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-N-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511178
ethyl 5-cyclopropyl-3-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazole-4-carboxylate
CID 121414009
ethyl 5-amino-4-ethyl-1,2-oxazole-3-carboxylate
CID 105441043
ethyl 5-amino-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
CID 105481585
2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
CID 67700829
ethyl 4-(2-hydroxyethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 102317194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate (CID 118511164) is ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc([C@H]2C[C@H](O)C[C@@H](C(C)(C)C)O2)c1C.
What is the InChIKey of ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is MZXIUQAMOZRVJZ-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H25NO5/c1-6-20-15(19)13-9(2)14(22-17-13)11-7-10(18)8-12(21-11)16(3,4)5/h10-12,18H,6-8H2,1-5H3/t10-,11+,12-/m0/s1.
What are the key properties of ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,4R,6S)-6-tert-butyl-4-hydroxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 118511164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).