tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate

C12H20O4 — CID 5247557

IUPACtert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate
SMILESCCC(C)C1C(=O)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-6-7(2)8-9(15-10(8)13)11(14)16-12(3,4)5/h7-9H,6H2,1-5H3
InChIKeyYVJDYLYQBNXYGT-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate

tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate (PubChem CID 5247557) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate
PubChem CID5247557
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate
SMILESCCC(C)C1C(=O)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-6-7(2)8-9(15-10(8)13)11(14)16-12(3,4)5/h7-9H,6H2,1-5H3
InChIKeyYVJDYLYQBNXYGT-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(1S)-1-methylpropyl]-4-oxooxetane-2-carboxylic acid
CID 11378764
tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate
CID 162485281
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003
1,1-Dimethylethyl (2R,3S)-3-((1S)-1-methylpropyl)-4-oxo-2-oxetanecarboxylate
CID 11333649
methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
CID 101150298
ethyl (2R)-4-oxo-2-propan-2-yloxetane-2-carboxylate
CID 101150299
diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
CID 132820998
ethyl (2R)-4-oxo-2-propan-2-yl-3-trimethylsilyloxetane-2-carboxylate
CID 134894265
methyl (2R)-2-(2-methylpropyl)-4-oxo-3-trimethylsilyloxetane-2-carboxylate
CID 134894297
Dimethyl 4,4-dimethyloxetane-2,3-dicarboxylate
CID 146166300
(2S,3S)-2-((R)-2-(tert-butoxy)-1-hydroxy-2-oxoethyl)-3-methylpentanoic acid
CID 171975694
methyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 171975699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate?
The IUPAC name of tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate (CID 5247557) is tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate?
The canonical SMILES for tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate is CCC(C)C1C(=O)OC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate?
The InChIKey is YVJDYLYQBNXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-7(2)8-9(15-10(8)13)11(14)16-12(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate?
tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butan-2-yl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 5247557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).