[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C12H18N2O4 — CID 18776649

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCC(C)C)on1
InChIInChI=1S/C12H18N2O4/c1-8(2)4-5-13-11(15)7-17-12(16)10-6-9(3)14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyJCUFRDSXLONKPK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.30
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 18776649) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID18776649
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCC(C)C)on1
InChIInChI=1S/C12H18N2O4/c1-8(2)4-5-13-11(15)7-17-12(16)10-6-9(3)14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyJCUFRDSXLONKPK-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 18776649) is [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)OCC(=O)NCCC(C)C)on1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is JCUFRDSXLONKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)4-5-13-11(15)7-17-12(16)10-6-9(3)14-18-10/h6,8H,4-5,7H2,1-3H3,(H,13,15).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 18776649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).