tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate

C17H22FNO3 — CID 86604441

IUPACtert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(C=O)C1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyLCDXBBXAXHKLCM-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate (PubChem CID 86604441) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
PubChem CID86604441
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(C=O)C1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyLCDXBBXAXHKLCM-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-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 (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate
CID 86604460
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate (CID 86604441) is tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(C=O)C1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate?
The InChIKey is LCDXBBXAXHKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,11,13,15H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate is sourced from PubChem (CID 86604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).