ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate

C11H15F3O3 — CID 15946013

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate
SMILESC=C1CCC[C@@H]1[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-17-9(15)10(16,11(12,13)14)8-6-4-5-7(8)2/h8,16H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyMROBROCGLPOJHZ-WPRPVWTQSA-N
MW252.23 g/mol
LogP2.20
Rot. Bonds3

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate (PubChem CID 15946013) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate
PubChem CID15946013
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate
SMILESC=C1CCC[C@@H]1[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-17-9(15)10(16,11(12,13)14)8-6-4-5-7(8)2/h8,16H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyMROBROCGLPOJHZ-WPRPVWTQSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate (CID 15946013) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate is C=C1CCC[C@@H]1[C@](O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate?
The InChIKey is MROBROCGLPOJHZ-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-3-17-9(15)10(16,11(12,13)14)8-6-4-5-7(8)2/h8,16H,2-6H2,1H3/t8-,10-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate has a molecular weight of 252.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(1S)-2-methylidenecyclopentyl]propanoate is sourced from PubChem (CID 15946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).