benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate

C17H19F3O4 — CID 134838063

IUPACbenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(=O)C(F)(F)F)O1
InChIInChI=1S/C17H19F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyZPCMWUVTZDOLAL-YUTCNCBUSA-N
MW344.33 g/mol
LogP3.43
Rot. Bonds6

About benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate

benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate (PubChem CID 134838063) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate
PubChem CID134838063
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Namebenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(=O)C(F)(F)F)O1
InChIInChI=1S/C17H19F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyZPCMWUVTZDOLAL-YUTCNCBUSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate (CID 134838063) is benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate is C[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(=O)C(F)(F)F)O1.
What is the InChIKey of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate?
The InChIKey is ZPCMWUVTZDOLAL-YUTCNCBUSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate?
benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate has a molecular weight of 344.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-yl]propanoate is sourced from PubChem (CID 134838063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).