methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate

C8H12FNO2 — CID 171478933

IUPACmethyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CNCC=C1F
InChIInChI=1S/C8H12FNO2/c1-8(7(11)12-2)5-10-4-3-6(8)9/h3,10H,4-5H2,1-2H3/t8-/m1/s1
InChIKeyDUCRJJRWBJOMHJ-MRVPVSSYSA-N
MW173.19 g/mol
LogP0.62
Rot. Bonds1

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

methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate (PubChem CID 171478933) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate
PubChem CID171478933
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Namemethyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CNCC=C1F
InChIInChI=1S/C8H12FNO2/c1-8(7(11)12-2)5-10-4-3-6(8)9/h3,10H,4-5H2,1-2H3/t8-/m1/s1
InChIKeyDUCRJJRWBJOMHJ-MRVPVSSYSA-N
XLogP0.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate (CID 171478933) is methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@]1(C)CNCC=C1F.
What is the InChIKey of methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is DUCRJJRWBJOMHJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-8(7(11)12-2)5-10-4-3-6(8)9/h3,10H,4-5H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate?
methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-fluoro-3-methyl-2,6-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 171478933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).