tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

C12H22FNO3 — CID 84803351

IUPACtert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CF)CC1
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h15H,4-9H2,1-3H3
InChIKeySDVGDCHMCVTSEA-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 84803351) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID84803351
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CF)CC1
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h15H,4-9H2,1-3H3
InChIKeySDVGDCHMCVTSEA-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 84803351) is tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(CF)CC1.
What is the InChIKey of tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is SDVGDCHMCVTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14/h15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 84803351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).