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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Related Compounds

3-methylbutyl pyridine-4-carboxylate
CID 12509138
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
CID 164887796
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
ethyl 2-[1,2-oxazole-5-carbonyl(propan-2-yl)amino]acetate
CID 54896874
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
3-methylbutyl 2,5-dimethylfuran-3-carboxylate
CID 78832539
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
3-methylbutyl 2-phenylacetate
CID 7600
(2R)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 28777798

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).