methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate

C13H21NO4 — CID 69007477

IUPACmethyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate
SMILESCCCc1onc(COC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-6-7-10-11(12(15)16-5)9(14-18-10)8-17-13(2,3)4/h6-8H2,1-5H3
InChIKeyIIHDMLYSYNUAAD-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.73
Rot. Bonds5

About methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate (PubChem CID 69007477) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate
PubChem CID69007477
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate
SMILESCCCc1onc(COC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-6-7-10-11(12(15)16-5)9(14-18-10)8-17-13(2,3)4/h6-8H2,1-5H3
InChIKeyIIHDMLYSYNUAAD-UHFFFAOYSA-N
XLogP2.73
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Isoxazolecarboxylic acid, 4-acetyl-5-methyl-, ethyl ester
CID 27536
Ethyl 5-cyclopropyl-4-methyl-1,2-oxazole-3-carboxylate
CID 57948858
Ethyl 5-acetyl-3-methylisoxazole-4-carboxylate
CID 3596327
Ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 3745090
Methyl 4-ethoxycarbonyl-5-methylisoxazole-3-carboxylate
CID 15682534
Ethyl 3-(hydroxymethyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 10679077
methyl 4H,6H,7H-pyrano(3,4-d)(1,2)oxazole-3-carboxylate
CID 97626663
ethyl 5,6-dihydro-4H-cyclopenta[d]isoxazole-3-carboxylate
CID 23006225
3,4-Isoxazoledicarboxylic acid, 5-methyl-, 3-ethyl 4-methyl ester
CID 5325762
Methyl 5-(2-methoxy-2-oxoethyl)-3-methylisoxazole-4-carboxylate
CID 12246097
Cyclobutylmethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 71987741
Ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 23236712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate (CID 69007477) is methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate is CCCc1onc(COC(C)(C)C)c1C(=O)OC.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate?
The InChIKey is IIHDMLYSYNUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-7-10-11(12(15)16-5)9(14-18-10)8-17-13(2,3)4/h6-8H2,1-5H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 69007477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).