tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate

C18H22FNO2 — CID 10685859

IUPACtert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccccc2)CC1
InChIInChI=1S/C18H22FNO2/c1-17(2,3)22-16(21)20-13-11-18(19,12-14-20)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3
InChIKeyLZQNQALPPLMLCZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate (PubChem CID 10685859) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
PubChem CID10685859
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccccc2)CC1
InChIInChI=1S/C18H22FNO2/c1-17(2,3)22-16(21)20-13-11-18(19,12-14-20)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3
InChIKeyLZQNQALPPLMLCZ-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 57493828
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
CID 91126915
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate (CID 10685859) is tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C#Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate?
The InChIKey is LZQNQALPPLMLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-17(2,3)22-16(21)20-13-11-18(19,12-14-20)10-9-15-7-5-4-6-8-15/h4-8H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 10685859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).