1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one

C17H23NO — CID 102003343

IUPAC1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CC(C)=O
InChIInChI=1S/C17H23NO/c1-3-16-13-18(10-9-17(16)11-14(2)19)12-15-7-5-4-6-8-15/h3-8,16-17H,1,9-13H2,2H3/t16-,17-/m1/s1
InChIKeyZIIQNNUYEOBIMU-IAGOWNOFSA-N
MW257.38 g/mol
LogP3.29
Rot. Bonds5

About 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one

1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one (PubChem CID 102003343) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
PubChem CID102003343
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CC(C)=O
InChIInChI=1S/C17H23NO/c1-3-16-13-18(10-9-17(16)11-14(2)19)12-15-7-5-4-6-8-15/h3-8,16-17H,1,9-13H2,2H3/t16-,17-/m1/s1
InChIKeyZIIQNNUYEOBIMU-IAGOWNOFSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 174367188
methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate
CID 59110298
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-benzyl-4-(iodomethyl)piperidin-3-ol
CID 71649873
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one (CID 102003343) is 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one is C=C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CC(C)=O.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one?
The InChIKey is ZIIQNNUYEOBIMU-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-16-13-18(10-9-17(16)11-14(2)19)12-15-7-5-4-6-8-15/h3-8,16-17H,1,9-13H2,2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one?
1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one has a molecular weight of 257.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one is sourced from PubChem (CID 102003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).