ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate

C11H19NO3 — CID 14974581

IUPACethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)N(C(C)C)O1
InChIInChI=1S/C11H19NO3/c1-6-14-10(13)9-7-11(4,5)12(15-9)8(2)3/h7-8H,6H2,1-5H3
InChIKeySIHFHKALCMPEGJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.87
Rot. Bonds3

About ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate

ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate (PubChem CID 14974581) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate
PubChem CID14974581
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)N(C(C)C)O1
InChIInChI=1S/C11H19NO3/c1-6-14-10(13)9-7-11(4,5)12(15-9)8(2)3/h7-8H,6H2,1-5H3
InChIKeySIHFHKALCMPEGJ-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate (CID 14974581) is ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate is CCOC(=O)C1=CC(C)(C)N(C(C)C)O1.
What is the InChIKey of ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate?
The InChIKey is SIHFHKALCMPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-14-10(13)9-7-11(4,5)12(15-9)8(2)3/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate?
ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 14974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).