(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one

C19H25NO3 — CID 173142866

IUPAC(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
SMILESO=C(/C=C/[C@H]1CCCC(=O)N1CCCCO)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,11-12,17,21H,4-6,9-10,13-15H2/b12-11+/t17-/m1/s1
InChIKeyJWWYLGLOGNCQFP-FMQWLBJXSA-N
MW315.41 g/mol
LogP2.51
Rot. Bonds8

About (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one

(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one (PubChem CID 173142866) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one.

Molecular Properties

Compound Name(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
PubChem CID173142866
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
SMILESO=C(/C=C/[C@H]1CCCC(=O)N1CCCCO)Cc1ccccc1
InChIInChI=1S/C19H25NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,11-12,17,21H,4-6,9-10,13-15H2/b12-11+/t17-/m1/s1
InChIKeyJWWYLGLOGNCQFP-FMQWLBJXSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one with MolForge

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Related Compounds

7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
CID 58770094
methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
CID 66791198
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 22720067
4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
CID 162285370
ethyl 2-[3-[(5R)-2-oxo-5-(3-oxo-4-phenylbut-1-enyl)pyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylate
CID 69269768
methyl 2-[4-[2-[4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 66885611
3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
CID 89291005
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one?
The IUPAC name of (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one (CID 173142866) is (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one.
What is the SMILES notation for (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one?
The canonical SMILES for (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one is O=C(/C=C/[C@H]1CCCC(=O)N1CCCCO)Cc1ccccc1.
What is the InChIKey of (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one?
The InChIKey is JWWYLGLOGNCQFP-FMQWLBJXSA-N. The full InChI is InChI=1S/C19H25NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,11-12,17,21H,4-6,9-10,13-15H2/b12-11+/t17-/m1/s1.
What are the key properties of (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one?
(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one has a molecular weight of 315.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one is sourced from PubChem (CID 173142866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).