tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate

C15H20O3 — CID 11054002

IUPACtert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OCC[C@H]1c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)18-14(16)13-12(9-10-17-13)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyZLYLTSAQZSVGPA-STQMWFEESA-N
MW248.32 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate

tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate (PubChem CID 11054002) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
PubChem CID11054002
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OCC[C@H]1c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)18-14(16)13-12(9-10-17-13)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyZLYLTSAQZSVGPA-STQMWFEESA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyloxolane-2-carboxylic acid
CID 122200609
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
(2R,3R)-3-phenyloxane-2-carboxylic acid
CID 136589536
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
3-phenyl-2-propan-2-yloxolane
CID 157227826
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate (CID 11054002) is tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1OCC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate?
The InChIKey is ZLYLTSAQZSVGPA-STQMWFEESA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)18-14(16)13-12(9-10-17-13)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate?
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate is sourced from PubChem (CID 11054002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).