tert-butyl 2-methyl-4-oxooxetane-2-carboxylate

C9H14O4 — CID 146570372

IUPACtert-butyl 2-methyl-4-oxooxetane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-8(2,3)13-7(11)9(4)5-6(10)12-9/h5H2,1-4H3
InChIKeyJGFKBRHHRGKVDA-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.03
Rot. Bonds1

About tert-butyl 2-methyl-4-oxooxetane-2-carboxylate

tert-butyl 2-methyl-4-oxooxetane-2-carboxylate (PubChem CID 146570372) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxooxetane-2-carboxylate
PubChem CID146570372
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametert-butyl 2-methyl-4-oxooxetane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-8(2,3)13-7(11)9(4)5-6(10)12-9/h5H2,1-4H3
InChIKeyJGFKBRHHRGKVDA-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxooxetane-2-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxooxetane-2-carboxylate (CID 146570372) is tert-butyl 2-methyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxooxetane-2-carboxylate is CC(C)(C)OC(=O)C1(C)CC(=O)O1.
What is the InChIKey of tert-butyl 2-methyl-4-oxooxetane-2-carboxylate?
The InChIKey is JGFKBRHHRGKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(2,3)13-7(11)9(4)5-6(10)12-9/h5H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-oxooxetane-2-carboxylate?
tert-butyl 2-methyl-4-oxooxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 146570372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).