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

C9H15NO3 — CID 11401186

IUPACmethyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(C(C)(C)C)=NO1
InChIInChI=1S/C9H15NO3/c1-9(2,3)7-5-6(13-10-7)8(11)12-4/h6H,5H2,1-4H3
InChIKeyHNQQGBGGDREVTM-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.35
Rot. Bonds1

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

methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 11401186) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID11401186
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(C(C)(C)C)=NO1
InChIInChI=1S/C9H15NO3/c1-9(2,3)7-5-6(13-10-7)8(11)12-4/h6H,5H2,1-4H3
InChIKeyHNQQGBGGDREVTM-UHFFFAOYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 11401186) is methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(C(C)(C)C)=NO1.
What is the InChIKey of methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is HNQQGBGGDREVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)7-5-6(13-10-7)8(11)12-4/h6H,5H2,1-4H3.
What are the key properties of methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 11401186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).