tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate

C12H16O3S — CID 66338153

IUPACtert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1cccs1
InChIInChI=1S/C12H16O3S/c1-8(11(14)15-12(2,3)4)10(13)9-6-5-7-16-9/h5-8H,1-4H3
InChIKeyPDQBOJAULNBSOO-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate

tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 66338153) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
PubChem CID66338153
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nametert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1cccs1
InChIInChI=1S/C12H16O3S/c1-8(11(14)15-12(2,3)4)10(13)9-6-5-7-16-9/h5-8H,1-4H3
InChIKeyPDQBOJAULNBSOO-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
CID 64686931
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
CID 129383182
(2S)-2-(methylamino)-1-thiophen-2-ylpropan-1-one
CID 93492517
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
CID 175217285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate (CID 66338153) is tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate is CC(C(=O)OC(C)(C)C)C(=O)c1cccs1.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is PDQBOJAULNBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(11(14)15-12(2,3)4)10(13)9-6-5-7-16-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate?
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 240.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 66338153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).