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

C18H22FNO4 — CID 58985840

IUPAC1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-14(15(11-20)16(21)23-4)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeySDOSPRPPGNBHJE-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.39
Rot. Bonds2

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

1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58985840) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58985840
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-14(15(11-20)16(21)23-4)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeySDOSPRPPGNBHJE-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester; oxalic acid
CID 10610375
methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 14182217
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-4-hydroxy-1-(2-phenylethyl)-, ethyl ester
CID 54707716
5-[2-(4-Fluorophenyl)ethyl]-1,1-dimethylfuro[3,4-c]pyridine-3,4-dione
CID 70692327
ethyl (E)-3-(3-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11232538
methyl 4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 826623
1,1-Dimethylethyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 15751426
tert-butyl 4-[1-(3-fluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135034792
methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate
CID 58242036
ethyl 4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 100933548
tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10662366
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid isobutyl ester; oxalic acid
CID 10755733

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58985840) is 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is SDOSPRPPGNBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-14(15(11-20)16(21)23-4)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.39, 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-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58985840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).