2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

C31H41NO4 — CID 86638662

IUPAC2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C16H23NO.C15H18O3/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h6-9,14H,3-5,10-12H2,1-2H3;5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKeySCEFMROOZZZVLT-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.09
Rot. Bonds8

About 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (PubChem CID 86638662) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
PubChem CID86638662
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C16H23NO.C15H18O3/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h6-9,14H,3-5,10-12H2,1-2H3;5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKeySCEFMROOZZZVLT-UHFFFAOYSA-N
XLogP6.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
CID 173000744
N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735846
2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735844
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 67426641
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 67649196
(2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid (CID 86638662) is 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
The InChIKey is SCEFMROOZZZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C15H18O3/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h6-9,14H,3-5,10-12H2,1-2H3;5-8,10,13H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid?
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid has a molecular weight of 491.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 86638662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).