1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

C23H25NO3 — CID 42565161

IUPAC1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C23H25NO3/c25-19-23(15-17-27-21-10-5-2-6-11-21)14-7-16-24(18-23)22(26)13-12-20-8-3-1-4-9-20/h1-6,8-11,25H,7,14-19H2/t23-/m0/s1
InChIKeyBVIQQAPXMDFJTJ-QHCPKHFHSA-N
MW363.46 g/mol
LogP3.11
Rot. Bonds5

About 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 42565161) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID42565161
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C23H25NO3/c25-19-23(15-17-27-21-10-5-2-6-11-21)14-7-16-24(18-23)22(26)13-12-20-8-3-1-4-9-20/h1-6,8-11,25H,7,14-19H2/t23-/m0/s1
InChIKeyBVIQQAPXMDFJTJ-QHCPKHFHSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593289
1-[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593288
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 45236488
[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 42591222
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
[1-(1-adamantyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 45182194
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25479565
1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25452779
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 42565161) is 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC[C@](CO)(CCOc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is BVIQQAPXMDFJTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25NO3/c25-19-23(15-17-27-21-10-5-2-6-11-21)14-7-16-24(18-23)22(26)13-12-20-8-3-1-4-9-20/h1-6,8-11,25H,7,14-19H2/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 42565161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).