ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate

C13H19NO4 — CID 166459338

IUPACethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(CCC=O)no1)C(C)C
InChIInChI=1S/C13H19NO4/c1-4-17-13(16)12(9(2)3)11-8-10(14-18-11)6-5-7-15/h7-9,12H,4-6H2,1-3H3
InChIKeyKECHXILNQLKYHL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.11
Rot. Bonds7

About ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate (PubChem CID 166459338) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate
PubChem CID166459338
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(CCC=O)no1)C(C)C
InChIInChI=1S/C13H19NO4/c1-4-17-13(16)12(9(2)3)11-8-10(14-18-11)6-5-7-15/h7-9,12H,4-6H2,1-3H3
InChIKeyKECHXILNQLKYHL-UHFFFAOYSA-N
XLogP2.11
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate
CID 163401175
ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
CID 158866191
ethyl 2-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 166459026
ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
CID 139530962
ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 79475145
1-(3-butyl-1,2-oxazol-5-yl)ethanamine
CID 114420285
ethyl 3-methyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 116808604
ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 169001643
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 104798263
ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate (CID 166459338) is ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate is CCOC(=O)C(c1cc(CCC=O)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate?
The InChIKey is KECHXILNQLKYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-17-13(16)12(9(2)3)11-8-10(14-18-11)6-5-7-15/h7-9,12H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate has a molecular weight of 253.30 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(3-oxopropyl)-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 166459338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).