4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid

C18H25NO3 — CID 82098824

IUPAC4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCC(C)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)18(22)16(11-17(20)21)12-19-9-7-14(2)8-10-19/h3-6,14,16H,7-12H2,1-2H3,(H,20,21)
InChIKeyGLQXSIFEZMZSSW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.00
Rot. Bonds6

About 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid

4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid (PubChem CID 82098824) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
PubChem CID82098824
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCC(C)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)18(22)16(11-17(20)21)12-19-9-7-14(2)8-10-19/h3-6,14,16H,7-12H2,1-2H3,(H,20,21)
InChIKeyGLQXSIFEZMZSSW-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098816
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methylbenzamide
CID 111112795
4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid
CID 82098950
4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 71344000
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 82118297
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid (CID 82098824) is 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid is Cc1ccc(C(=O)C(CC(=O)O)CN2CCC(C)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The InChIKey is GLQXSIFEZMZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)18(22)16(11-17(20)21)12-19-9-7-14(2)8-10-19/h3-6,14,16H,7-12H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 82098824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).