tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate

C17H23F2NO3 — CID 24902536

IUPACtert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2c(F)cccc2F)C1
InChIInChI=1S/C17H23F2NO3/c1-17(2,3)23-16(21)20-9-5-6-12(10-20)11-22-15-13(18)7-4-8-14(15)19/h4,7-8,12H,5-6,9-11H2,1-3H3
InChIKeyFJTCVTXISYHGST-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 24902536) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID24902536
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2c(F)cccc2F)C1
InChIInChI=1S/C17H23F2NO3/c1-17(2,3)23-16(21)20-9-5-6-12(10-20)11-22-15-13(18)7-4-8-14(15)19/h4,7-8,12H,5-6,9-11H2,1-3H3
InChIKeyFJTCVTXISYHGST-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
CID 67193895
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate (CID 24902536) is tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2c(F)cccc2F)C1.
What is the InChIKey of tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is FJTCVTXISYHGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-17(2,3)23-16(21)20-9-5-6-12(10-20)11-22-15-13(18)7-4-8-14(15)19/h4,7-8,12H,5-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24902536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).