(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid

C8H10FNO4 — CID 175525632

IUPAC(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CN(C(=O)O)CC=C1F
InChIInChI=1S/C8H10FNO4/c1-8(6(11)12)4-10(7(13)14)3-2-5(8)9/h2H,3-4H2,1H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyFCTPOFAMYRXEEI-MRVPVSSYSA-N
MW203.17 g/mol
LogP0.92
Rot. Bonds1

About (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid

(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid (PubChem CID 175525632) has the molecular formula C8H10FNO4 and a molecular weight of 203.17 g/mol. Its IUPAC name is (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid
PubChem CID175525632
Molecular FormulaC8H10FNO4
Molecular Weight203.17 g/mol
Exact Mass203.06
IUPAC Name(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CN(C(=O)O)CC=C1F
InChIInChI=1S/C8H10FNO4/c1-8(6(11)12)4-10(7(13)14)3-2-5(8)9/h2H,3-4H2,1H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyFCTPOFAMYRXEEI-MRVPVSSYSA-N
XLogP0.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid?
The IUPAC name of (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid (CID 175525632) is (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid?
The canonical SMILES for (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid is C[C@@]1(C(=O)O)CN(C(=O)O)CC=C1F.
What is the InChIKey of (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid?
The InChIKey is FCTPOFAMYRXEEI-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10FNO4/c1-8(6(11)12)4-10(7(13)14)3-2-5(8)9/h2H,3-4H2,1H3,(H,11,12)(H,13,14)/t8-/m1/s1.
What are the key properties of (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid?
(3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid has a molecular weight of 203.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylic acid is sourced from PubChem (CID 175525632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).