ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H23FO5 — CID 10806043

IUPACethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](F)COCc1ccccc1
InChIInChI=1S/C17H23FO5/c1-4-21-16(19)15-14(22-17(2,3)23-15)13(18)11-20-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyIUBADSUIBJMVGN-KFWWJZLASA-N
MW326.36 g/mol
LogP2.62
Rot. Bonds7

About ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10806043) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10806043
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Nameethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](F)COCc1ccccc1
InChIInChI=1S/C17H23FO5/c1-4-21-16(19)15-14(22-17(2,3)23-15)13(18)11-20-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyIUBADSUIBJMVGN-KFWWJZLASA-N
XLogP2.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10806043) is ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](F)COCc1ccccc1.
What is the InChIKey of ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is IUBADSUIBJMVGN-KFWWJZLASA-N. The full InChI is InChI=1S/C17H23FO5/c1-4-21-16(19)15-14(22-17(2,3)23-15)13(18)11-20-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10806043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).