ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C16H21NO2 — CID 14470232

IUPACethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)C1CC(C)=CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-19-16(18)15-11-13(2)9-10-17(15)12-14-7-5-4-6-8-14/h4-9,15H,3,10-12H2,1-2H3
InChIKeyLYATWKHNENCBKK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds4

About ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 14470232) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID14470232
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)C1CC(C)=CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-19-16(18)15-11-13(2)9-10-17(15)12-14-7-5-4-6-8-14/h4-9,15H,3,10-12H2,1-2H3
InChIKeyLYATWKHNENCBKK-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid;hydrochloride
CID 70096339
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920260
ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
CID 117009967
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
CID 101030468
ethyl (2S,3R)-4-benzyl-2-methylmorpholine-3-carboxylate
CID 86651574

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 14470232) is ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)C1CC(C)=CCN1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is LYATWKHNENCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-19-16(18)15-11-13(2)9-10-17(15)12-14-7-5-4-6-8-14/h4-9,15H,3,10-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 14470232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).