2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C17H19F3O4 — CID 102424576

IUPAC2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OCC[C@@H]1CC=C[C@@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-23-16(17(18,19)20,13-7-3-2-4-8-13)15(22)24-11-10-12-6-5-9-14(12)21/h2-5,7-9,12,14,21H,6,10-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyIJLCSZUQLOUOMV-NOLJZWGESA-N
MW344.33 g/mol
LogP2.96
Rot. Bonds6

About 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102424576) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102424576
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OCC[C@@H]1CC=C[C@@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-23-16(17(18,19)20,13-7-3-2-4-8-13)15(22)24-11-10-12-6-5-9-14(12)21/h2-5,7-9,12,14,21H,6,10-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyIJLCSZUQLOUOMV-NOLJZWGESA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102424576) is 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OCC[C@@H]1CC=C[C@@H]1O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is IJLCSZUQLOUOMV-NOLJZWGESA-N. The full InChI is InChI=1S/C17H19F3O4/c1-23-16(17(18,19)20,13-7-3-2-4-8-13)15(22)24-11-10-12-6-5-9-14(12)21/h2-5,7-9,12,14,21H,6,10-11H2,1H3/t12-,14-,16-/m0/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 344.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102424576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).