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

C19H21FN2O3 — CID 86730455

IUPACtert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C19H21FN2O3/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/h4-5,12,24H,8-11H2,1-3H3
InChIKeyACEVTNXZYVXHRV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.81
Rot. Bonds

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

tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 86730455) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID86730455
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C#Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C19H21FN2O3/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/h4-5,12,24H,8-11H2,1-3H3
InChIKeyACEVTNXZYVXHRV-UHFFFAOYSA-N
XLogP2.81
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464518
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate (CID 86730455) is tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C#Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ACEVTNXZYVXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/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/h4-5,12,24H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 86730455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).