tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate

C22H28FN3O2 — CID 67420335

IUPACtert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1[C@H]1CC(F)C[C@@H](c2ncccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28FN3O2/c1-14-8-6-10-24-19(14)17-12-16(23)13-18(20-15(2)9-7-11-25-20)26(17)21(27)28-22(3,4)5/h6-11,16-18H,12-13H2,1-5H3/t16?,17-,18+
InChIKeyLVSJOHGAGNTIHM-AYHJJNSGSA-N
MW385.48 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate

tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 67420335) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate
PubChem CID67420335
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Nametert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1[C@H]1CC(F)C[C@@H](c2ncccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28FN3O2/c1-14-8-6-10-24-19(14)17-12-16(23)13-18(20-15(2)9-7-11-25-20)26(17)21(27)28-22(3,4)5/h6-11,16-18H,12-13H2,1-5H3/t16?,17-,18+
InChIKeyLVSJOHGAGNTIHM-AYHJJNSGSA-N
XLogP5.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate (CID 67420335) is tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate is Cc1cccnc1[C@H]1CC(F)C[C@@H](c2ncccc2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is LVSJOHGAGNTIHM-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-14-8-6-10-24-19(14)17-12-16(23)13-18(20-15(2)9-7-11-25-20)26(17)21(27)28-22(3,4)5/h6-11,16-18H,12-13H2,1-5H3/t16?,17-,18+.
What are the key properties of tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 67420335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).