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

C18H25NO3 — CID 122119751

IUPAC5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)(C)C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-12-5-7-15(8-6-12)18(3,4)17(22)19-10-13(2)9-14(11-19)16(20)21/h5-8,13-14H,9-11H2,1-4H3,(H,20,21)
InChIKeyMBCRRVCXSNYMRT-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.84
Rot. Bonds3

About 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122119751) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122119751
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)(C)C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-12-5-7-15(8-6-12)18(3,4)17(22)19-10-13(2)9-14(11-19)16(20)21/h5-8,13-14H,9-11H2,1-4H3,(H,20,21)
InChIKeyMBCRRVCXSNYMRT-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
(3R,4R)-4-cyclopropyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978070
1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119811
1-[2-(2-methoxyphenyl)-2-methylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119780
2-methyl-2-(4-methylphenyl)-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110244181
1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119697
2-methyl-2-(4-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 76800407
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 122119751) is 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid is Cc1ccc(C(C)(C)C(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is MBCRRVCXSNYMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-5-7-15(8-6-12)18(3,4)17(22)19-10-13(2)9-14(11-19)16(20)21/h5-8,13-14H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122119751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).