tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate

C15H20O4 — CID 101084646

IUPACtert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1OC[C@H](c2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)9-14-17-10-12(18-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyCMACHFLMLKGREH-OCCSQVGLSA-N
MW264.32 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate

tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate (PubChem CID 101084646) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
PubChem CID101084646
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1OC[C@H](c2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)9-14-17-10-12(18-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyCMACHFLMLKGREH-OCCSQVGLSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroperoxy-2-methylpropane;2-phenyloxirane
CID 159367370
tert-butyl 2-(2-hydroxy-5-phenyloxolan-2-yl)acetate
CID 101360782
butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane
CID 158152316
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
(2S,4S)-2-methyl-4-phenyl-1,3-dioxolane
CID 10374766
[1-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]chromium
CID 135076519
tert-butyl 3,3-dimethyl-4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]butanoate
CID 166481987
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 11012192
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate (CID 101084646) is tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate is CC(C)(C)OC(=O)C[C@H]1OC[C@H](c2ccccc2)O1.
What is the InChIKey of tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate?
The InChIKey is CMACHFLMLKGREH-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-13(16)9-14-17-10-12(18-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate?
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate has a molecular weight of 264.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 101084646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).