tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate

C12H20FNO2 — CID 58781883

IUPACtert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCN1CC=C(C(=O)OC(C)(C)C)C[C@H]1CF
InChIInChI=1S/C12H20FNO2/c1-12(2,3)16-11(15)9-5-6-14(4)10(7-9)8-13/h5,10H,6-8H2,1-4H3/t10-/m0/s1
InChIKeySTLNNDIMTQNJFS-JTQLQIEISA-N
MW229.29 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate

tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 58781883) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID58781883
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nametert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCN1CC=C(C(=O)OC(C)(C)C)C[C@H]1CF
InChIInChI=1S/C12H20FNO2/c1-12(2,3)16-11(15)9-5-6-14(4)10(7-9)8-13/h5,10H,6-8H2,1-4H3/t10-/m0/s1
InChIKeySTLNNDIMTQNJFS-JTQLQIEISA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 58781883) is tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is CN1CC=C(C(=O)OC(C)(C)C)C[C@H]1CF.
What is the InChIKey of tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is STLNNDIMTQNJFS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20FNO2/c1-12(2,3)16-11(15)9-5-6-14(4)10(7-9)8-13/h5,10H,6-8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 58781883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).