methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate

C21H22FNO2 — CID 68883247

IUPACmethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3
InChIKeyANYNQERCFILKTQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate

methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate (PubChem CID 68883247) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
PubChem CID68883247
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Namemethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3
InChIKeyANYNQERCFILKTQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate 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

N-Benzylmethylphenidate
CID 52948224
Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
methyl 3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxylate
CID 53324156
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 4782335
(3,6-Dibenzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-2-yl)-acetic acid methyl ester; hydrochloride
CID 44354269
Methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride
CID 45262236
methyl (3S,4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 90679943
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838
Phenethylamine, N-ethyl-N-(4-hydroxybutyl)-, 2-phenylpropionate (ester)
CID 3051151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate (CID 68883247) is methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate is COC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The InChIKey is ANYNQERCFILKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3.
What are the key properties of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate has a molecular weight of 339.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate is sourced from PubChem (CID 68883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).