1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C19H24FNO4 — CID 68747875

IUPAC1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24FNO4/c1-12-6-7-14(16(20)10-12)13-8-9-21(11-15(13)17(22)24-5)18(23)25-19(2,3)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyGXYWSLGNRRSSON-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.70
Rot. Bonds2

About 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 68747875) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID68747875
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24FNO4/c1-12-6-7-14(16(20)10-12)13-8-9-21(11-15(13)17(22)24-5)18(23)25-19(2,3)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyGXYWSLGNRRSSON-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 68747875) is 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(C)cc2F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is GXYWSLGNRRSSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-12-6-7-14(16(20)10-12)13-8-9-21(11-15(13)17(22)24-5)18(23)25-19(2,3)4/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 349.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 68747875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).