4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid

C17H23NO3 — CID 114421761

IUPAC4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC(C)CC2C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12-3-5-14(6-4-12)7-8-16(19)18-10-9-13(2)11-15(18)17(20)21/h3-6,13,15H,7-11H2,1-2H3,(H,20,21)
InChIKeyYTGIWRSDAGMEPH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.64
Rot. Bonds4

About 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid

4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 114421761) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID114421761
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC(C)CC2C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12-3-5-14(6-4-12)7-8-16(19)18-10-9-13(2)11-15(18)17(20)21/h3-6,13,15H,7-11H2,1-2H3,(H,20,21)
InChIKeyYTGIWRSDAGMEPH-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-hydroxyphenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 167778785
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
1-[2-(4-aminophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 115867440
1-[2-(4-fluorophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 114421350
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436
4-methyl-1-[methyl-(4-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425505
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 114421374
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid (CID 114421761) is 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid is Cc1ccc(CCC(=O)N2CCC(C)CC2C(=O)O)cc1.
What is the InChIKey of 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is YTGIWRSDAGMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-3-5-14(6-4-12)7-8-16(19)18-10-9-13(2)11-15(18)17(20)21/h3-6,13,15H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid?
4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114421761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).