methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate

C13H21NO3 — CID 114370828

IUPACmethyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate
SMILESCCCCc1nc(C(C)(C)C)c(C(=O)OC)o1
InChIInChI=1S/C13H21NO3/c1-6-7-8-9-14-11(13(2,3)4)10(17-9)12(15)16-5/h6-8H2,1-5H3
InChIKeyIGFMRAUXJCBKES-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate

methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate (PubChem CID 114370828) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate
PubChem CID114370828
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate
SMILESCCCCc1nc(C(C)(C)C)c(C(=O)OC)o1
InChIInChI=1S/C13H21NO3/c1-6-7-8-9-14-11(13(2,3)4)10(17-9)12(15)16-5/h6-8H2,1-5H3
InChIKeyIGFMRAUXJCBKES-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-butyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371711
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836
4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid
CID 114372698
methyl 4-tert-butyl-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114370971
methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
CID 114370859
methyl 2-(7-bicyclo[4.1.0]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114371014
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
CID 15646209
methyl 4-tert-butyl-2-(2,5-dimethylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114370876
methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
CID 114373081

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate (CID 114370828) is methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate is CCCCc1nc(C(C)(C)C)c(C(=O)OC)o1.
What is the InChIKey of methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate?
The InChIKey is IGFMRAUXJCBKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-7-8-9-14-11(13(2,3)4)10(17-9)12(15)16-5/h6-8H2,1-5H3.
What are the key properties of methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate?
methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).