[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C12H18N2O4 — CID 2681450

IUPAC[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C12H18N2O4/c1-4-5-6-13-10(15)7-17-12(16)11-8(2)14-18-9(11)3/h4-7H2,1-3H3,(H,13,15)
InChIKeyUDDYQQGAENJAEM-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.36
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2681450) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2681450
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCNC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C12H18N2O4/c1-4-5-6-13-10(15)7-17-12(16)11-8(2)14-18-9(11)3/h4-7H2,1-3H3,(H,13,15)
InChIKeyUDDYQQGAENJAEM-UHFFFAOYSA-N
XLogP1.36
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2681450) is [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCCCNC(=O)COC(=O)c1c(C)noc1C.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is UDDYQQGAENJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-6-13-10(15)7-17-12(16)11-8(2)14-18-9(11)3/h4-7H2,1-3H3,(H,13,15).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2681450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).