ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

C22H28N2O2 — CID 42291340

IUPACethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C22H28N2O2/c1-2-26-21(25)22(14-12-19-9-4-3-5-10-19)13-8-16-24(18-22)17-20-11-6-7-15-23-20/h3-7,9-11,15H,2,8,12-14,16-18H2,1H3/t22-/m1/s1
InChIKeyGXOZLIWSAHCFHH-JOCHJYFZSA-N
MW352.48 g/mol
LogP3.86
Rot. Bonds7

About ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 42291340) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
PubChem CID42291340
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nameethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C22H28N2O2/c1-2-26-21(25)22(14-12-19-9-4-3-5-10-19)13-8-16-24(18-22)17-20-11-6-7-15-23-20/h3-7,9-11,15H,2,8,12-14,16-18H2,1H3/t22-/m1/s1
InChIKeyGXOZLIWSAHCFHH-JOCHJYFZSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661
ethyl 1-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45201924
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 95853716
1-(pyridin-2-ylmethyl)-3-(3-pyridin-2-ylpropyl)piperidine-3-carboxamide
CID 110090181
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
(3R)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95545248
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 26408612

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate (CID 42291340) is ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2ccccn2)C1.
What is the InChIKey of ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is GXOZLIWSAHCFHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-26-21(25)22(14-12-19-9-4-3-5-10-19)13-8-16-24(18-22)17-20-11-6-7-15-23-20/h3-7,9-11,15H,2,8,12-14,16-18H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42291340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).