benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate

C23H25NO3 — CID 164667994

IUPACbenzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(/C=C/[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO3/c1-18(25)21-13-10-19(11-14-21)12-15-22-9-5-6-16-24(22)23(26)27-17-20-7-3-2-4-8-20/h2-4,7-8,10-15,22H,5-6,9,16-17H2,1H3/b15-12+/t22-/m0/s1
InChIKeyJZOXTULUHPLAPQ-GLBTYYSXSA-N
MW363.46 g/mol
LogP5.09
Rot. Bonds5

About benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate

benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 164667994) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate
PubChem CID164667994
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namebenzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(/C=C/[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO3/c1-18(25)21-13-10-19(11-14-21)12-15-22-9-5-6-16-24(22)23(26)27-17-20-7-3-2-4-8-20/h2-4,7-8,10-15,22H,5-6,9,16-17H2,1H3/b15-12+/t22-/m0/s1
InChIKeyJZOXTULUHPLAPQ-GLBTYYSXSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperocaine
CID 10782
Piperocaine Hydrochloride
CID 10781
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
benzyl 6-benzyl-2-hydroxy-5-oxo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44413569
Ethyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44450563
Propanocaine
CID 71631
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
Methyl 4-[2-(dimethylamino)-3-oxo-3-phenylpropyl]benzoate;hydrochloride
CID 16243235
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566
Isopropyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44585193

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate (CID 164667994) is benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate is CC(=O)c1ccc(/C=C/[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is JZOXTULUHPLAPQ-GLBTYYSXSA-N. The full InChI is InChI=1S/C23H25NO3/c1-18(25)21-13-10-19(11-14-21)12-15-22-9-5-6-16-24(22)23(26)27-17-20-7-3-2-4-8-20/h2-4,7-8,10-15,22H,5-6,9,16-17H2,1H3/b15-12+/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate?
benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-2-(4-acetylphenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164667994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).