tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate

C18H28FN3O2 — CID 67969007

IUPACtert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate
SMILESCc1cc(F)cnc1NC[C@@H]1CC[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FN3O2/c1-12-6-7-15(22(11-12)17(23)24-18(3,4)5)10-21-16-13(2)8-14(19)9-20-16/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyCEQFLQSJEXJAIB-WFASDCNBSA-N
MW337.44 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate (PubChem CID 67969007) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate
PubChem CID67969007
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Nametert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate
SMILESCc1cc(F)cnc1NC[C@@H]1CC[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FN3O2/c1-12-6-7-15(22(11-12)17(23)24-18(3,4)5)10-21-16-13(2)8-14(19)9-20-16/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyCEQFLQSJEXJAIB-WFASDCNBSA-N
XLogP3.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate (CID 67969007) is tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate is Cc1cc(F)cnc1NC[C@@H]1CC[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The InChIKey is CEQFLQSJEXJAIB-WFASDCNBSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-12-6-7-15(22(11-12)17(23)24-18(3,4)5)10-21-16-13(2)8-14(19)9-20-16/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[(5-fluoro-3-methyl-2-pyridinyl)amino]methyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67969007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).