tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate

C15H20O5S — CID 11844417

IUPACtert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1OS(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H20O5S/c1-15(2,3)18-13(16)10-9-12-14(20-21(17)19-12)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14-,21?/m1/s1
InChIKeyRNDRDJWRFARWGT-STKUKEJNSA-N
MW312.39 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate

tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate (PubChem CID 11844417) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate
PubChem CID11844417
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nametert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1OS(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H20O5S/c1-15(2,3)18-13(16)10-9-12-14(20-21(17)19-12)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14-,21?/m1/s1
InChIKeyRNDRDJWRFARWGT-STKUKEJNSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 101369674
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tert-butyl 3-[(2-phenylcyclopropyl)amino]propanoate
CID 103244657
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
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tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 2-[(4-phenylcyclohexyl)amino]acetate
CID 13312583
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
[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 (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate (CID 11844417) is tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@H]1OS(=O)O[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate?
The InChIKey is RNDRDJWRFARWGT-STKUKEJNSA-N. The full InChI is InChI=1S/C15H20O5S/c1-15(2,3)18-13(16)10-9-12-14(20-21(17)19-12)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-,14-,21?/m1/s1.
What are the key properties of tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate?
tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate has a molecular weight of 312.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate is sourced from PubChem (CID 11844417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).