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

C16H22FNO2 — CID 122234266

IUPACtert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyMXHACQKWVFTEDA-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.94
Rot. Bonds1

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

tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 122234266) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID122234266
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyMXHACQKWVFTEDA-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate (CID 122234266) is tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is MXHACQKWVFTEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 122234266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).