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

C16H21NO3 — CID 114421768

IUPAC4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
SMILESCc1cccc(CC(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-11-4-3-5-13(8-11)10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyCDBNYHARYAHTIN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.25
Rot. Bonds3

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

4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid (PubChem CID 114421768) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
PubChem CID114421768
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
SMILESCc1cccc(CC(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-11-4-3-5-13(8-11)10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyCDBNYHARYAHTIN-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114427184
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 114421374
1-[2-(4-aminophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 115867440
1-[2-(4-fluorophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 114421350
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 99607444
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
CID 114421761

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid (CID 114421768) is 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid is Cc1cccc(CC(=O)N2CCC(C)CC2C(=O)O)c1.
What is the InChIKey of 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is CDBNYHARYAHTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-4-3-5-13(8-11)10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid?
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114421768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).