tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate

C16H28FNO3 — CID 163385756

IUPACtert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC2CCOCC2)CC1
InChIInChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-8-6-16(17,7-9-18)12-13-4-10-20-11-5-13/h13H,4-12H2,1-3H3
InChIKeyVCZJVVOZURPUAE-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate (PubChem CID 163385756) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate
PubChem CID163385756
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Nametert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC2CCOCC2)CC1
InChIInChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-8-6-16(17,7-9-18)12-13-4-10-20-11-5-13/h13H,4-12H2,1-3H3
InChIKeyVCZJVVOZURPUAE-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate (CID 163385756) is tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CC2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate?
The InChIKey is VCZJVVOZURPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-15(2,3)21-14(19)18-8-6-16(17,7-9-18)12-13-4-10-20-11-5-13/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate has a molecular weight of 301.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(oxan-4-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 163385756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).