dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate

C17H20ClNO4 — CID 13313709

IUPACdimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-9,13,15,19H,1-4H3
InChIKeyPZIBICGJXBVXET-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.65
Rot. Bonds3

About dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate

dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 13313709) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
PubChem CID13313709
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namedimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-9,13,15,19H,1-4H3
InChIKeyPZIBICGJXBVXET-UHFFFAOYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
CID 13313713
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 59180127
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 101390766

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate (CID 13313709) is dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is PZIBICGJXBVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-9,13,15,19H,1-4H3.
What are the key properties of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 337.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13313709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).