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

C18H21F2NO4 — CID 68961052

IUPAC1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-8-7-12(14(10-21)16(22)24-4)13-6-5-11(19)9-15(13)20/h5-6,9H,7-8,10H2,1-4H3
InChIKeyDACLXISVNUWJME-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.53
Rot. Bonds2

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

1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 68961052) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID68961052
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-8-7-12(14(10-21)16(22)24-4)13-6-5-11(19)9-15(13)20/h5-6,9H,7-8,10H2,1-4H3
InChIKeyDACLXISVNUWJME-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.53
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-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 68961052) is 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(F)cc2F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is DACLXISVNUWJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-18(2,3)25-17(23)21-8-7-12(14(10-21)16(22)24-4)13-6-5-11(19)9-15(13)20/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.53, 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-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 68961052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).