methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

C9H15NO3 — CID 58443529

IUPACmethyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCC(C)C1=NC(C(=O)OC)CO1
InChIInChI=1S/C9H15NO3/c1-4-6(2)8-10-7(5-13-8)9(11)12-3/h6-7H,4-5H2,1-3H3
InChIKeyUYQNFGPLYXYXFD-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.00
Rot. Bonds3

About methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 58443529) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID58443529
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCC(C)C1=NC(C(=O)OC)CO1
InChIInChI=1S/C9H15NO3/c1-4-6(2)8-10-7(5-13-8)9(11)12-3/h6-7H,4-5H2,1-3H3
InChIKeyUYQNFGPLYXYXFD-UHFFFAOYSA-N
XLogP1.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 58443529) is methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCC(C)C1=NC(C(=O)OC)CO1.
What is the InChIKey of methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is UYQNFGPLYXYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6(2)8-10-7(5-13-8)9(11)12-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 58443529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).