5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid

C18H25NO3 — CID 122118846

IUPAC5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h6-9,14,16H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyDDJKYTAUUPTEIS-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.89
Rot. Bonds5

About 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid

5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 122118846) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
PubChem CID122118846
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h6-9,14,16H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyDDJKYTAUUPTEIS-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 122117547
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
CID 122117857

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid (CID 122118846) is 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid is Cc1ccc(CCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is DDJKYTAUUPTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h6-9,14,16H,3-5,10-12H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).