butyl 1,3-oxazole-2-carboxylate

C8H11NO3 — CID 165359188

IUPACbutyl 1,3-oxazole-2-carboxylate
SMILESCCCCOC(=O)c1ncco1
InChIInChI=1S/C8H11NO3/c1-2-3-5-12-8(10)7-9-4-6-11-7/h4,6H,2-3,5H2,1H3
InChIKeyFYEHPTCMMFNZNQ-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.63
Rot. Bonds4

About butyl 1,3-oxazole-2-carboxylate

butyl 1,3-oxazole-2-carboxylate (PubChem CID 165359188) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is butyl 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-oxazole-2-carboxylate
PubChem CID165359188
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namebutyl 1,3-oxazole-2-carboxylate
SMILESCCCCOC(=O)c1ncco1
InChIInChI=1S/C8H11NO3/c1-2-3-5-12-8(10)7-9-4-6-11-7/h4,6H,2-3,5H2,1H3
InChIKeyFYEHPTCMMFNZNQ-UHFFFAOYSA-N
XLogP1.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 1,3-oxazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1,3-oxazole-2-carboxylate
CID 18465927
butyl 2-methyl-1,3-oxazole-5-carboxylate
CID 135122446
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
butyl 5-aminopyridine-2-carboxylate
CID 81315833
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
butyl 3-bromopyridine-2-carboxylate
CID 107519649
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848

Frequently Asked Questions

What is the IUPAC name of butyl 1,3-oxazole-2-carboxylate?
The IUPAC name of butyl 1,3-oxazole-2-carboxylate (CID 165359188) is butyl 1,3-oxazole-2-carboxylate.
What is the SMILES notation for butyl 1,3-oxazole-2-carboxylate?
The canonical SMILES for butyl 1,3-oxazole-2-carboxylate is CCCCOC(=O)c1ncco1.
What is the InChIKey of butyl 1,3-oxazole-2-carboxylate?
The InChIKey is FYEHPTCMMFNZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-5-12-8(10)7-9-4-6-11-7/h4,6H,2-3,5H2,1H3.
What are the key properties of butyl 1,3-oxazole-2-carboxylate?
butyl 1,3-oxazole-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 165359188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).