ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate

C13H21NO3 — CID 114371351

IUPACethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)C)nc1C(C)C
InChIInChI=1S/C13H21NO3/c1-7-16-11(15)10-9(8(2)3)14-12(17-10)13(4,5)6/h8H,7H2,1-6H3
InChIKeyZEHMZMKZPMEUBY-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate

ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate (PubChem CID 114371351) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
PubChem CID114371351
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)C)nc1C(C)C
InChIInChI=1S/C13H21NO3/c1-7-16-11(15)10-9(8(2)3)14-12(17-10)13(4,5)6/h8H,7H2,1-6H3
InChIKeyZEHMZMKZPMEUBY-UHFFFAOYSA-N
XLogP3.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-methylsulfonylpropan-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371378
ethyl 2-(cyclopropylmethyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371430
ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371522
ethyl 4-(difluoromethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 103199077
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate
CID 169163245
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371604
ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371
ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate
CID 114372427
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 86607970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate (CID 114371351) is ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C(C)(C)C)nc1C(C)C.
What is the InChIKey of ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The InChIKey is ZEHMZMKZPMEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-7-16-11(15)10-9(8(2)3)14-12(17-10)13(4,5)6/h8H,7H2,1-6H3.
What are the key properties of ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate?
ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114371351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).