ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate

C17H23NO2 — CID 67033574

IUPACethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CCC(C)(C)NC1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)14-10-11-17(2,3)18-15(14)12-13-8-6-5-7-9-13/h5-10,15,18H,4,11-12H2,1-3H3
InChIKeyRLXRSWZYGUUVQK-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate

ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate (PubChem CID 67033574) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate
PubChem CID67033574
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CCC(C)(C)NC1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)14-10-11-17(2,3)18-15(14)12-13-8-6-5-7-9-13/h5-10,15,18H,4,11-12H2,1-3H3
InChIKeyRLXRSWZYGUUVQK-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,5-dibenzyl-6a-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 5103409
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 91031604
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 102455631
ethyl (2Z,6S,9S,12R)-12-amino-9-benzyl-6-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-ene-3-carboxylate
CID 102175321
ethyl 5,5-dimethyl-2-phenylpiperazine-1-carboxylate
CID 82246388
diethyl 2-benzylpiperidine-3,3-dicarboxylate
CID 21436196
ethyl 2-benzyl-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10682718
ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10968729
diethyl 2-benzylpiperidine-3,3-dicarboxylate;hydrochloride
CID 21436195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate (CID 67033574) is ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1=CCC(C)(C)NC1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is RLXRSWZYGUUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-20-16(19)14-10-11-17(2,3)18-15(14)12-13-8-6-5-7-9-13/h5-10,15,18H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate?
ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67033574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).