tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate

C16H22F2N2O2 — CID 135135166

IUPACtert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ncc(F)cc2F)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-11(10-20)7-14-13(18)8-12(17)9-19-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyGCKWHABTGUNUJT-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 135135166) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
PubChem CID135135166
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ncc(F)cc2F)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-11(10-20)7-14-13(18)8-12(17)9-19-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyGCKWHABTGUNUJT-UHFFFAOYSA-N
XLogP3.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.55
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 (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 124978162
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate (CID 135135166) is tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2ncc(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate?
The InChIKey is GCKWHABTGUNUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-11(10-20)7-14-13(18)8-12(17)9-19-14/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).