2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate

C19H25NO5 — CID 102282839

IUPAC2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON(C(=O)OCc2ccccc2)C1C(C)CC
InChIInChI=1S/C19H25NO5/c1-5-13(3)17-16(18(21)23-6-2)14(4)25-20(17)19(22)24-12-15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3
InChIKeyQBWQJHPGCICYHY-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.82
Rot. Bonds6

About 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate (PubChem CID 102282839) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate
PubChem CID102282839
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON(C(=O)OCc2ccccc2)C1C(C)CC
InChIInChI=1S/C19H25NO5/c1-5-13(3)17-16(18(21)23-6-2)14(4)25-20(17)19(22)24-12-15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3
InChIKeyQBWQJHPGCICYHY-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate with MolForge

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Related Compounds

benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
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3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
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benzyl 3,4-dimethylhexanoate
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1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
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4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
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benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
ethyl 2-methyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
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4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
ethyl 1-[(2S)-butan-2-yl]-5-(2-phenylmethoxyethyl)pyrrole-2-carboxylate
CID 155748140
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate (CID 102282839) is 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate is CCOC(=O)C1=C(C)ON(C(=O)OCc2ccccc2)C1C(C)CC.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate?
The InChIKey is QBWQJHPGCICYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-13(3)17-16(18(21)23-6-2)14(4)25-20(17)19(22)24-12-15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3.
What are the key properties of 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate is sourced from PubChem (CID 102282839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).