dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate

C17H19NO4 — CID 135003357

IUPACdimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1C
InChIInChI=1S/C17H19NO4/c1-12-9-10-18(11-13-7-5-4-6-8-13)15(17(20)22-3)14(12)16(19)21-2/h4-10,12H,11H2,1-3H3
InChIKeyXYHRFFZRIFTPAZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.25
Rot. Bonds4

About dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 135003357) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID135003357
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namedimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1C
InChIInChI=1S/C17H19NO4/c1-12-9-10-18(11-13-7-5-4-6-8-13)15(17(20)22-3)14(12)16(19)21-2/h4-10,12H,11H2,1-3H3
InChIKeyXYHRFFZRIFTPAZ-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
2-(N-Benzyl-N-methylamino)ethyl 3-amino-2-butenoate
CID 12529188
methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11174826
methyl (E)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11336398
Diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825764
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 134926309
Methyl 1-benzyl-1,4-dihydropyridine-3-carboxylate
CID 13238685
Methyl 2-(dibenzylamino)butanoate
CID 57832931
methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
CID 101445638
2-(N-Methylbenzylamino)ethyl 3-aminobut-2-enoate
CID 10332264
2-[Benzyl(methyl)amino]ethyl 3-aminobut-2-enoate
CID 53423385

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate (CID 135003357) is dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC1C.
What is the InChIKey of dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XYHRFFZRIFTPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-9-10-18(11-13-7-5-4-6-8-13)15(17(20)22-3)14(12)16(19)21-2/h4-10,12H,11H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 135003357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).