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

C9H14FNO2 — CID 58782059

IUPACmethyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C)[C@H](CF)C1
InChIInChI=1S/C9H14FNO2/c1-11-4-3-7(9(12)13-2)5-8(11)6-10/h3,8H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyWZCLSINTOWMHEH-QMMMGPOBSA-N
MW187.21 g/mol
LogP0.76
Rot. Bonds2

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

methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 58782059) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID58782059
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Namemethyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C)[C@H](CF)C1
InChIInChI=1S/C9H14FNO2/c1-11-4-3-7(9(12)13-2)5-8(11)6-10/h3,8H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyWZCLSINTOWMHEH-QMMMGPOBSA-N
XLogP0.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 58782059) is methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=CCN(C)[C@H](CF)C1.
What is the InChIKey of methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is WZCLSINTOWMHEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-11-4-3-7(9(12)13-2)5-8(11)6-10/h3,8H,4-6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 58782059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).