methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate

C13H17NO5 — CID 166127934

IUPACmethyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OC2CCC2=O)no1)C(C)C
InChIInChI=1S/C13H17NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-5-4-8(9)15/h6-7,9,12H,4-5H2,1-3H3
InChIKeyDIRXAGRYZKCPLC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.70
Rot. Bonds5

About methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate

methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate (PubChem CID 166127934) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
PubChem CID166127934
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OC2CCC2=O)no1)C(C)C
InChIInChI=1S/C13H17NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-5-4-8(9)15/h6-7,9,12H,4-5H2,1-3H3
InChIKeyDIRXAGRYZKCPLC-UHFFFAOYSA-N
XLogP1.70
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139531158
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methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate
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methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
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methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 163374176
lithium;2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid;methyl 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate;hydroxide
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methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
CID 168896652
methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168903863
methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 156720083
methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170350155
methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
CID 140881952

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate (CID 166127934) is methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(OC2CCC2=O)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate?
The InChIKey is DIRXAGRYZKCPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-5-4-8(9)15/h6-7,9,12H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate has a molecular weight of 267.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 166127934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).