ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate

C22H21F2NO3 — CID 167040213

IUPACethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccccc2F)C(O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C22H21F2NO3/c1-2-28-22(27)25-13-17(11-15-7-3-5-9-19(15)23)21(26)18(14-25)12-16-8-4-6-10-20(16)24/h3-12,21,26H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyBBWDZGSQAPOKEW-JYFOCSDGSA-N
MW385.41 g/mol
LogP4.26
Rot. Bonds3

About ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate

ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate (PubChem CID 167040213) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate
PubChem CID167040213
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Nameethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccccc2F)C(O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C22H21F2NO3/c1-2-28-22(27)25-13-17(11-15-7-3-5-9-19(15)23)21(26)18(14-25)12-16-8-4-6-10-20(16)24/h3-12,21,26H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyBBWDZGSQAPOKEW-JYFOCSDGSA-N
XLogP4.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate (CID 167040213) is ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2ccccc2F)C(O)/C(=C/c2ccccc2F)C1.
What is the InChIKey of ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BBWDZGSQAPOKEW-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-2-28-22(27)25-13-17(11-15-7-3-5-9-19(15)23)21(26)18(14-25)12-16-8-4-6-10-20(16)24/h3-12,21,26H,2,13-14H2,1H3/b17-11+,18-12+.
What are the key properties of ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 167040213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).