ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate

C13H16O3Se — CID 101459002

IUPACethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]([Se]c2ccccc2)CO1
InChIInChI=1S/C13H16O3Se/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyGKDQVTRCWSYGOU-NEPJUHHUSA-N
MW299.23 g/mol
LogP1.16
Rot. Bonds4

About ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate

ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate (PubChem CID 101459002) has the molecular formula C13H16O3Se and a molecular weight of 299.23 g/mol. Its IUPAC name is ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
PubChem CID101459002
Molecular FormulaC13H16O3Se
Molecular Weight299.23 g/mol
Exact Mass300.03
IUPAC Nameethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]([Se]c2ccccc2)CO1
InChIInChI=1S/C13H16O3Se/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyGKDQVTRCWSYGOU-NEPJUHHUSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate (CID 101459002) is ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]([Se]c2ccccc2)CO1.
What is the InChIKey of ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate?
The InChIKey is GKDQVTRCWSYGOU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O3Se/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate?
ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate has a molecular weight of 299.23 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate is sourced from PubChem (CID 101459002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).