3-methylbutyl 1,2-oxazole-5-carboxylate

C9H13NO3 — CID 164887837

IUPAC3-methylbutyl 1,2-oxazole-5-carboxylate
SMILESCC(C)CCOC(=O)c1ccno1
InChIInChI=1S/C9H13NO3/c1-7(2)4-6-12-9(11)8-3-5-10-13-8/h3,5,7H,4,6H2,1-2H3
InChIKeyIDSSPOOKUDFSSH-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.88
Rot. Bonds4

About 3-methylbutyl 1,2-oxazole-5-carboxylate

3-methylbutyl 1,2-oxazole-5-carboxylate (PubChem CID 164887837) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methylbutyl 1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1,2-oxazole-5-carboxylate
PubChem CID164887837
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-methylbutyl 1,2-oxazole-5-carboxylate
SMILESCC(C)CCOC(=O)c1ccno1
InChIInChI=1S/C9H13NO3/c1-7(2)4-6-12-9(11)8-3-5-10-13-8/h3,5,7H,4,6H2,1-2H3
InChIKeyIDSSPOOKUDFSSH-UHFFFAOYSA-N
XLogP1.88
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1,2-oxazole-5-carboxylate?
The IUPAC name of 3-methylbutyl 1,2-oxazole-5-carboxylate (CID 164887837) is 3-methylbutyl 1,2-oxazole-5-carboxylate.
What is the SMILES notation for 3-methylbutyl 1,2-oxazole-5-carboxylate?
The canonical SMILES for 3-methylbutyl 1,2-oxazole-5-carboxylate is CC(C)CCOC(=O)c1ccno1.
What is the InChIKey of 3-methylbutyl 1,2-oxazole-5-carboxylate?
The InChIKey is IDSSPOOKUDFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(2)4-6-12-9(11)8-3-5-10-13-8/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 3-methylbutyl 1,2-oxazole-5-carboxylate?
3-methylbutyl 1,2-oxazole-5-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1,2-oxazole-5-carboxylate is sourced from PubChem (CID 164887837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).