tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate

C19H23FN2O3 — CID 86730462

IUPACtert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-10-8-19(24,9-11-22)7-6-14-4-5-16(20)15(12-14)13-21/h4-7,12,24H,8-11H2,1-3H3/b7-6+
InChIKeyFFNGCXIRDVEEBJ-VOTSOKGWSA-N
MW346.40 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 86730462) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID86730462
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Nametert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-10-8-19(24,9-11-22)7-6-14-4-5-16(20)15(12-14)13-21/h4-7,12,24H,8-11H2,1-3H3/b7-6+
InChIKeyFFNGCXIRDVEEBJ-VOTSOKGWSA-N
XLogP3.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate (CID 86730462) is tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(/C=C/c2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FFNGCXIRDVEEBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-10-8-19(24,9-11-22)7-6-14-4-5-16(20)15(12-14)13-21/h4-7,12,24H,8-11H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 86730462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).