tert-butyl oxirane-2-carboxylate

C7H12O3 — CID 14288020

IUPACtert-butyl oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CO1
InChIInChI=1S/C7H12O3/c1-7(2,3)10-6(8)5-4-9-5/h5H,4H2,1-3H3
InChIKeyDPZMUWXOAMOYDT-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds1

About tert-butyl oxirane-2-carboxylate

tert-butyl oxirane-2-carboxylate (PubChem CID 14288020) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is tert-butyl oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl oxirane-2-carboxylate
PubChem CID14288020
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nametert-butyl oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CO1
InChIInChI=1S/C7H12O3/c1-7(2,3)10-6(8)5-4-9-5/h5H,4H2,1-3H3
InChIKeyDPZMUWXOAMOYDT-UHFFFAOYSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl oxirane-2-carboxylate?
The IUPAC name of tert-butyl oxirane-2-carboxylate (CID 14288020) is tert-butyl oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl oxirane-2-carboxylate?
The canonical SMILES for tert-butyl oxirane-2-carboxylate is CC(C)(C)OC(=O)C1CO1.
What is the InChIKey of tert-butyl oxirane-2-carboxylate?
The InChIKey is DPZMUWXOAMOYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2,3)10-6(8)5-4-9-5/h5H,4H2,1-3H3.
What are the key properties of tert-butyl oxirane-2-carboxylate?
tert-butyl oxirane-2-carboxylate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl oxirane-2-carboxylate is sourced from PubChem (CID 14288020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).